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SUPPORTING INFORMATION QuBiLs-MAS Method in Early Drug Discovery and Rational

Drug Identification of Antifungal Agents

Ricardo Medina Marrero,1,2 Yovani Marrero-Ponce,1,3,4 Stephen J. Barigye,1,5* Yunaimy Echeverría Díaz,1 Rosa Acevedo-Barios,3 Gerardo M. Casañola-Martín,1,4,6 Milagros García Bernal,2 Francisco Torrens,7 and Facundo Pérez-Giménez.4

1Computer-Aided Molecular “Biosilico” Discovery and Bioinformatic Research International Network (CAMD-BIR-IN), Los Laureles L76MD, Nuevo Bosque, 130015, Cartagena de Indias, Bolivar, Colombia. 2Department of Microbiology, Chemical Bioactive Center. Central University of Las Villas (UCLV), 54830, Villa Clara, Cuba. 3Grupo de Investigación en Estudios Químicos y Biológicos, Facultad de Ciencias Básicas,

Universidad Tecnológica de Bolívar (UTB), 130010, Cartagena de Indias, Bolívar, Colombia.

4Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de

Química Física, Facultad de Farmacia, Universitat de València, Spain.

5Departamento de Química, Universidade Federal de Lavras, UFLA, Caixa Postal 3037, 37200-000

Lavras, MG, Brazil

6Facultad de Ingeniería Ambiental, Universidad Estatal Amazónica, Paso Lateral Km 2 ½ vía

Napo, Puyo, Ecuador

7Institut Universitari de Ciència Molecular, Universitat de València, Edifici d'Instituts de Paterna, P. O. Box 22085, E-46071 Valencia, Spain.

*corresponding author: [email protected] Table of Contents

2 Table SM1. Results of the Classification in the Training Set using the Eq. 2...... …....

Table SM2. Results of the Classification in the Training Set Using the Eq. 3...... 18

Table SM3. Results of the Classification in the Test Set Using the Eq. 2....….....…… 34

43 Table SM4. Results of the Classification in the Test Set Using the Eq. 3......

Table SM1. Results of the Classification in the Training Set Using the Eq. 2. no.a name ΔP%b Scorec Name ΔP%b Scorec Training Active Group Training Inactive Group 1 VUFB-12392 75.81 -0.83 Amantadine -95.27 1.56 3 Honokiol 69.17 -0.72 Radicinin -28.57 0.24 4 Tolindate 77.73 -0.87 PALA -99.65 2.65 6 Naftoxate 96.29 -1.66 EICAR -95.76 1.60 7 Democonazole 93.27 -1.41 Thiacetazone -83.34 1.00 9 Tolnaftate 92.39 -1.36 2- Azamizoribine -94.26 1.47 10 Haletazole 77.75 -0.87 TBHQ -76.32 0.84 12 Xenysalate 50.13 -0.46 5'-nor ARI -77.65 0.87 13 Omoconazole 95.55 -1.59 2- fluoroNpcA -41.15 0.37 15 Tolciclate 88.24 -1.16 Pirazolopirimidine -85.21 1.06 16 Prodigiosin 56.64 -0.54 BL-1743 -91.49 1.30 17 Hydrargphen 78.17 -0.88 Foscarnet -98.91 2.18 20 Laurylisoquinoliniun 13.61 -0.12 Dimepranol -98.96 2.20 21 Fluotrimazole 98.65 -2.09 Riodoxol -76.80 0.85 23 Naphthiomate N 98.86 -2.17 IMPY -95.38 1.57 26 Halopenium 76.60 -0.85 Ketoxal -97.75 1.88 27 Ditosilate 24.33 -0.21 Citenazone -79.86 0.92 (di-p-toluenesulfonate) 29 Mevastatin -10.25 0.08 Aciclovir -91.60 1.31 30 Fenticonazole nitrate 98.83 -2.16 RS-21592 -91.58 1.31 31 Mevinolin -1.45 0.01 Carbodine -93.57 1.43 32 Doconazole 99.46 -2.48 Fanciclovir -82.78 0.99 34 Terconazole 93.17 -1.40 Zalcitabine -93.05 1.39 35 Withaferin A 89.20 -1.20 Valaciclovir -83.45 1.01 36 Nuphleine 83.39 -1.01 Penciclovir -89.59 1.22 37 Dequalinium 96.06 -1.64 Moroxidine -99.16 2.29 39 Hedaquinium 98.03 -1.93 Cloral betaine -98.96 2.20 40 Itraconazole 99.92 -3.30 Calcii bromoaminoacetas -98.83 2.15 44 Monensin 26.08 -0.23 Trichlorourethan -98.92 2.19 45 Bisdequalinium 99.46 -2.48 Isopral -98.69 2.10 47 Goniodomin 82.67 -0.99 Thiourethane -98.92 2.19 49 Pseudobactin 95.12 -1.55 Urethane -98.98 2.21 50 Rutamycin 84.28 -1.03 Bromobutanol -98.25 1.98 51 Mycoheptin 87.03 -1.12 Aleudrin''Beckmann'' -98.86 2.16 54 Rapamycin 99.50 -2.51 Chlorobutanol -98.23 1.98 56 Aspichlorine 11.34 -0.10 Agr 449 -98.75 2.12 58 Zinoconazole 65.69 -0.66 Sedanfactor Solucion -98.90 2.18 59 Vibunazole -21.99 0.19 Cloretate -98.26 1.98 61 Piritetrate 73.37 -0.79 Valerium Paul Thibault -98.34 2.00 62 Gliovirin 82.31 -0.98 Methonal -98.78 2.14 63 Terbinafine 87.20 -1.13 Clomethiazole -92.32 1.35 65 Echinoside A 88.40 -1.17 Cetohexazine -90.98 1.28 66 Mepartricin A 99.62 -2.63 Ferriscorbone magnesienne -94.22 1.47 67 Fluocytosine -95.48 1.58 Methylpentynol -94.67 1.51 68 Chlorophenol -55.25 0.52 Bromisoval -98.15 1.96 70 Azaserine -96.68 1.71 Carbromide -97.40 1.81 71 Nitrofungin -83.69 1.01 Methenamine -98.19 1.97 Table SD1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 72 Botran -82.91 0.99 Calcii diethylacetas -97.75 1.87 73 Nitrofurylen -83.90 1.02 Paraldehyde -98.54 2.06 74 BT 132 Merek -95.68 1.60 Hedonal -98.65 2.09 76 Metrifonate acetate -98.12 1.95 Amylurea -98.91 2.18 77 Fitex -56.52 0.54 Gallobromolum -70.71 0.74 78 Ticlatone -70.67 0.74 Nevanide -87.82 1.15 80 Brocresol -66.39 0.67 Penthrichloral -97.87 1.90 81 Mycosid -76.52 0.84 Mepentamate -94.11 1.46 82 Metipirox -88.76 1.18 Ectylurea -95.99 1.63 84 Jaritin -55.81 0.53 Carbavin -94.98 1.53 85 Haloprogin -3.04 0.02 Trimethadione -93.65 1.43 87 Dalyde -67.12 0.68 SOG-18 -96.04 1.63 88 Cloxiquine -29.22 0.25 Acide valproique -97.32 1.80 89 Mycanodin -84.88 1.05 Valpromide -97.74 1.87 90 Carbendazin -96.21 1.65 Chlorphenacemide -81.34 0.95 91 Kresatin -73.71 0.79 Phenacemide -85.98 1.08 94 Chlorquinaldol 2.65 -0.02 Atrolactamide -78.92 0.89 96 Robumycon -60.65 0.59 MECap -96.05 1.64 97 Lidimycin -94.32 1.48 UK-17022 -55.30 0.52 98 Fuberidazole -5.21 0.04 IL-16 -53.17 0.50 100 Uraton -83.59 1.01 Norantoin -62.38 0.61 101 Clodantoin -94.01 1.46 Beclamide -82.48 0.98 102 Fentidor 24.27 -0.21 Buramate -86.93 1.11 104 Rotoline 2.82 -0.03 Albutoin -92.17 1.34 105 Azaconazole -12.74 0.11 Mephebarbital -51.37 0.47 107 Protiofate -69.59 0.72 Phensuximide -42.53 0.38 108 Ciclopirox olamine -75.15 0.82 Zebromal -66.53 0.67 109 Myxotren 39.08 -0.35 Athotoin -59.89 0.58 111 Clobromsalan 28.74 -0.25 Nirvanol -64.28 0.64 112 Loflucarban 16.91 -0.14 Fenaclon -80.65 0.93 114 Arilid 29.36 -0.26 Tetrantoin -43.11 0.39 115 Dichlorophen 32.75 -0.29 Phenobarbital -47.82 0.43 116 Triafungin 59.07 -0.57 Phenythilone -48.91 0.45 118 Ontianil potassium -32.74 0.28 Primidone -53.25 0.50 119 Nitrofen 26.98 -0.23 Tiletamine hydrochloride -75.00 0.81 120 Oxifungin 0.13 0.00 Hierro Girard -97.62 1.85 121 Dibromsalicil 77.82 -0.87 Ferroglycine sulfate -99.03 2.23 123 Nifuralide 7.72 -0.07 Ferrosi fumaras -96.66 1.71 124 Enilconazole 4.77 -0.04 Fertaron -98.14 1.96 126 Pinocembrin 60.95 -0.60 Iron aspartate -98.59 2.07 127 Chlormidazole 71.02 -0.75 Cobalti glutamas -98.49 2.04 129 Climbazole 26.31 -0.23 Ferrocholinate -99.02 2.23 130 Avenaciolide -68.03 0.69 Feramid -89.16 1.20 132 ICI 153066 81.53 -0.96 Ferrosi ascorbas -94.32 1.48 133 Tioconazole 69.34 -0.72 Ferrocal -97.31 1.80 135 Valconazole 41.89 -0.38 Fructosum Ferricum -98.52 2.05 136 Etonam nitrate 41.00 -0.37 Ferrogluconat -98.79 2.14 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 137 Sch 31153 26.70 -0.23 Glucofer -99.23 2.33 138 Fezatione -6.63 0.05 Ferdomus -100.00 4.51 140 Parconazole 61.89 -0.61 Ferrosi glucoheptonas -98.79 2.14 141 Mucidin 36.49 -0.32 Ironyl -91.49 1.30 143 Sulbentine 37.07 -0.33 Polyferose -97.53 1.83 144 Butylphenamide 37.96 -0.34 Ferromaltose -97.96 1.92 145 Ederphyt -51.79 0.48 Arecoline -92.67 1.37 146 Pecilocin -49.60 0.45 Butanolum -98.81 2.14 147 Aliconazole 93.51 -1.42 Cupriaseptol -94.78 1.52 149 Miconazole nitrate 89.75 -1.22 Fencadium -98.37 2.01 150 Isoconazole nitrate 90.10 -1.24 Sango-Stop -97.60 1.85 152 Orconazole nitrate 86.58 -1.11 Adrenalone -79.24 0.90 154 Sulconazole nitrate 85.61 -1.07 A-Peest -76.78 0.85 155 Abikoviromycin -46.27 0.42 Ferripyrinum -37.58 0.33 157 Amidomycin 60.54 -0.59 Styptol -34.75 0.30 158 Aclacinomycin A 99.83 -2.97 Iprazochrome -63.53 0.63 159 Anemocin -46.36 0.42 Policresulen -43.85 0.39 162 Antibiotic A25822M 78.27 -0.88 Oxamarin 25.04 -0.22 163 Antibiotic A-30641 0.28 0.00 Furosemide beta- -56.39 0.53 diethylaminoethyl ester 164 Antibiotic AT-125 -97.38 1.81 Pytamine hydrochloride 51.39 -0.48 165 Atibiotic SC-30532 99.96 -3.54 Chlormetaminofenamide -97.74 1.87 166 Antimycin A1 42.60 -0.38 Metipamid -87.71 1.14 167 Axenomycin B 90.88 -1.28 Urea -99.32 2.38 168 2-Benzyl 0.93 -0.01 Glycuril -98.86 2.16 169 Caerulomycin 15.56 -0.13 Melamine -97.91 1.91 170 Cephemimycin -63.55 0.63 Glycerol -99.19 2.31 171 DI-2,4-diacetyl 92.31 -1.35 Acetazolamide -98.55 2.06 fluoroglucylmethane 172 Enshumycin 72.80 -0.78 Pamabron -99.03 2.23 174 Ezomycin A2 -71.83 0.76 Trometamol -99.24 2.33 176 Laidlomycin 41.50 -0.37 Oxaden -94.87 1.52 177 LL-N313 -23.79 0.20 Hydracarbazine -95.20 1.55 179 Lunatoic acid A 81.39 -0.96 Methazolamide -97.45 1.82 181 Myxin 3C 78.83 -0.90 Chlormerodrin -99.20 2.31 182 Nanaomycin C 35.27 -0.31 Theophylline-Merodrin -99.32 2.38 184 2-n-Pentyl-4-quinolinol -10.10 0.08 Clofenamide -98.94 2.19 185 Pimaricin 48.51 -0.45 Chloraminophenamidum -99.55 2.55 187 Polyoxin K -39.01 0.34 Butazolamidum -98.13 1.95 188 Purpuromycin 99.89 -3.17 Ambuside -88.78 1.18 189 Pyridindolol 1.37 -0.01 Manna sugar -99.19 2.31 191 Rhodirubin B 99.56 -2.56 Bromothiazide -96.59 1.70 192 Rimocidin 26.44 -0.23 Chlorothiazide -96.56 1.69 194 Trichodermin -27.24 0.23 Sulclamide -94.97 1.53 195 Trichostatin 24.70 -0.21 Carzenide -94.35 1.48 196 Venturicidin B 72.86 -0.78 Teobim -76.96 0.85 198 Gentian Violet 98.53 -2.06 Teofillina -82.06 0.97 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 200 Biphenamine 50.13 -0.46 Theobromine -82.26 0.97 201 Bromosalicilchloranilide 28.74 -0.25 Disulfamide -98.64 2.09 203 Narazin 89.37 -1.21 Siccamid -91.69 1.31 206 Lanoconazole 68.83 -0.71 Teclothiazide -98.42 2.02 207 Loflucarban 16.91 -0.14 Trichlormethiazide -98.24 1.98 210 Cloconazole 89.74 -1.22 Mateina -68.47 0.70 212 Viridin 97.96 -1.92 DS-1 -86.04 1.08 214 Sertaconazole 96.63 -1.71 Oradon -96.28 1.66 217 Griseorixin 61.55 -0.60 Propamin''soviet -99.11 2.27 219 Myxin 78.83 -0.90 Cystamine -99.43 2.45 220 Magenta I 70.07 -0.73 Amifostine -99.72 2.75 222 Lucensomycin 58.39 -0.56 WR 2823 -99.68 2.69 223 Oligomycin A 86.68 -1.11 Adeturon -99.31 2.38 225 Terconazole 94.16 -1.47 Geroquinol -19.34 0.16 226 Antibiotic SL 7810 82.06 -0.97 Glicondamide 16.17 -0.14 228 Chlorothricin 99.85 -3.01 Glibornuride -19.26 0.16 230 Ezomycin C1 -13.23 0.11 Glipizide 7.17 -0.06 231 Ezomycin C2 -47.07 0.43 Glibutimine -11.57 0.10 233 Pentamidine -3.95 0.03 Glibenclamide 43.05 -0.39 235 79.89 -0.92 Glicaramide 84.24 -1.03 236 28.23 -0.24 CGP 11112 -10.78 0.09 237 36.07 -0.32 Glimepiride 7.62 -0.07 238 55.45 -0.53 Calcii mesoxalas -95.44 1.57 240 98.94 -2.19 Tonyol -98.14 1.96 241 97.90 -1.91 Tiforminhydrochloride -99.28 2.36 243 97.65 -1.86 Amformin -99.35 2.40 244 95.37 -1.57 CPSI -77.90 0.87 246 97.97 -1.92 Benfosformin -98.03 1.93 247 99.80 -2.90 Mebenformin -90.53 1.26 249 99.42 -2.45 Glyclopyramide -91.65 1.31 250 99.67 -2.69 Glyprothiazol -83.62 1.01 252 99.28 -2.36 Carbutamide -96.03 1.63 253 99.89 -3.16 Metasulfanilbutylcarbamide -96.16 1.65 255 98.67 -2.10 Butadiazamide -69.84 0.72 256 99.76 -2.82 Glybuzole -67.66 0.69 258 89.34 -1.21 SPC-703 -77.06 0.85 260 99.96 -3.61 Chlorpentazide -91.05 1.28 261 72.69 -0.77 Glybuthiazol -79.14 0.90 263 74.45 -0.81 Thiazanol -92.25 1.34 264 87.95 -1.15 Tolbutamide -91.02 1.28 265 93.07 -1.40 Hypoglycin B -91.54 1.31 267 94.78 -1.52 Anticoman -99.32 2.38 269 94.41 -1.49 Glymidine sodium -58.84 0.56 270 88.73 -1.18 Clorexamide -87.65 1.14 272 91.11 -1.29 Glypinamide -90.42 1.25 273 91.87 -1.33 Clomoxir sodium -39.61 0.35 276 97.19 -1.78 Glycyclamide -86.78 1.11 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 277 92.87 -1.38 Thiohexamide -87.73 1.14 279 98.43 -2.03 Tolazamide -89.73 1.22 280 98.90 -2.18 Synthalin B -99.22 2.32 282 98.56 -2.07 Glyparamide -31.49 0.27 283 94.92 -1.53 Ag 307 -97.47 1.83 284 93.97 -1.46 Bromcholine -98.84 2.15 286 99.51 -2.52 Nitricholine perchlorate -99.30 2.37 287 96.70 -1.72 Disotat-Amp -98.70 2.11 289 92.35 -1.35 Abbott-31699 -83.85 1.02 290 92.85 -1.38 Diazoxide -84.43 1.03 292 UHDBT 10.44 -0.09 Guanabenz acetate -81.01 0.94 293 55.98 -0.53 Guanoxabenz hydrochloride -82.49 0.98 295 66.58 -0.68 Hydralazine -73.48 0.79 296 65.01 -0.65 Tiamenidine hydrochloride -86.80 1.11 298 61.24 -0.60 Alarmine -90.66 1.26 299 64.05 -0.64 Pildralazine -94.86 1.52 301 71.73 -0.76 Clonidine hydrochloride -73.30 0.78 302 73.24 -0.78 Guanfacine hydrochloride -79.44 0.91 304 78.06 -0.88 Olmidine -77.69 0.87 306 81.77 -0.97 Guanclofine -88.92 1.19 307 71.69 -0.76 Guanoclor sulfate -88.12 1.16 308 71.36 -0.75 Minoxidil -92.30 1.35 310 RO-09-3656 98.69 -2.11 Guanacline sulfate -97.59 1.85 311 RO-09-4279 98.34 -2.01 Hemedin -98.89 2.17 312 97.98 -1.92 Guanazodine sulfate -98.97 2.20 314 98.60 -2.08 Guanoctine hydrochloride -98.71 2.11 315 98.95 -2.20 Guanisoquine sulfate -72.65 0.77 317 98.91 -2.18 Tolonidine nitrate -72.79 0.77 318 94.59 -1.50 Nicopholine -73.86 0.79 319 94.59 -1.50 Barbismetylii iodidum -79.74 0.91 321 88.34 -1.17 Ganglefene hydrochloride -34.69 0.30 322 92.77 -1.38 Metadiphenii bromidum 52.52 -0.49 324 96.40 -1.68 Quateron -23.74 0.20 325 50.95 -0.47 Pancuronium bromide 41.53 -0.37 326 66.13 -0.67 Benperazini bromidum 59.30 -0.57 328 98.98 -2.21 Trimethidinium -90.36 1.25 methosulfate 329 99.08 -2.26 Plegarol -97.02 1.76 331 95.98 -1.63 Gaplegin -97.86 1.90 332 96.39 -1.68 Oxamethonium iodide -97.92 1.91 334 96.20 -1.65 Oxaditon -98.21 1.97 336 99.50 -2.51 Dimecolonium iodide -95.03 1.54 337 99.53 -2.54 Dicoline -95.05 1.54 338 99.53 -2.54 Fubrogonium iodide -75.59 0.83 340 98.04 -1.94 Chlorisondamine chloride -19.13 0.16 341 97.96 -1.92 Methyloxamethonium iodide -98.19 1.97 342 97.95 -1.92 Hexamethonium -98.42 2.02 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 344 98.07 -1.94 Tiamethonium iodide -98.42 2.02 345 98.52 -2.05 Imekhin -91.79 1.32 347 Cryptolepine 80.59 -0.94 Penhexamine -94.98 1.53 348 85.52 -1.07 Temechin -94.12 1.46 349 84.77 -1.05 Mecamylamine -92.80 1.38 hydrochloride 351 84.31 -1.03 Tetrammonii iodidum -98.95 2.19 352 93.88 -1.45 Cyclocholine tosilate -98.57 2.07 354 85.76 -1.08 Methylene chloride -98.94 2.19 355 85.13 -1.06 Frigen 113 -98.21 1.97 357 84.61 -1.04 Halothane -98.68 2.10 358 98.70 -2.11 Norflurane -98.89 2.17 360 95.49 -1.58 Tribromethanol -98.95 2.20 361 99.65 -2.66 Ethylene -98.46 2.04 362 94.53 -1.50 Ethyl bromide -98.78 2.13 364 99.73 -2.77 Enflurane -98.75 2.12 365 96.48 -1.69 Isoflurane -98.77 2.13 367 94.74 -1.52 Dioxychlorane -98.58 2.07 368 99.74 -2.78 Halopropane -98.31 2.00 370 84.39 -1.04 Methoxyflurane -98.61 2.08 371 83.17 -1.00 Methioflurane -98.56 2.06 372 98.39 -2.02 Cyclopropane -98.35 2.01 374 98.09 -1.95 Sevoflurane -98.64 2.09 375 99.34 -2.39 Fluroxene -98.41 2.02 376 99.35 -2.40 Vinyl ether -97.69 1.86 378 99.95 -3.45 Neothyl -98.79 2.14 379 99.68 -2.70 Isopryl -98.75 2.12 381 99.77 -2.84 Benzylicum -87.55 1.14 382 99.37 -2.42 Saligenol -87.48 1.13 384 99.63 -2.64 Subcutin -82.54 0.98 385 99.64 -2.64 Anaesthaminol -83.22 1.00 386 99.65 -2.67 Novasil -89.05 1.19 388 76.81 -0.85 Acidum isobutiacilicum -93.48 1.42 389 61.43 -0.60 Tireobutil -82.70 0.99 391 66.67 -0.68 Menthol -96.71 1.71 392 68.64 -0.71 Clormecaine hydrochloride -78.93 0.89 393 72.22 -0.77 Butamben -79.89 0.92 395 81.05 -0.95 Anatiroidol -99.26 2.35 396 70.68 -0.74 Basedol -97.43 1.82 398 71.42 -0.75 Mercaptothiazoline -98.22 1.97 400 68.21 -0.70 Iodothiouracil -91.34 1.30 401 76.32 -0.84 Bathyran -97.92 1.91 403 41.40 -0.37 Thiamazole -96.02 1.63 404 61.05 -0.60 Aminomethiazole bitartrate -96.65 1.71 405 15.22 -0.13 Thiamazol methyl iodide -94.51 1.49 407 19.63 -0.17 Basthioryl -98.16 1.96 408 35.36 -0.31 Mipimazole -97.83 1.89 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 410 91.20 -1.29 Carbimazole -93.11 1.40 411 92.13 -1.34 Bijodtyrosin -74.55 0.81 412 94.04 -1.46 Beta-Dijodtyrosin -79.14 0.90 414 95.67 -1.60 Fluorotyrosinum -78.14 0.88 415 95.81 -1.61 Diobutil -54.65 0.51 417 94.37 -1.49 Thiophenobarbital -45.08 0.41 418 94.40 -1.49 Dimaval -99.70 2.73 420 93.95 -1.45 Allantovanamide -97.04 1.76 421 95.42 -1.58 Orotric -97.54 1.84 423 91.81 -1.32 Quisqua lamine -98.51 2.05 424 94.01 -1.46 Isocalcio''Erba'' -98.10 1.95 426 92.55 -1.36 Treonin fosfatum -99.59 2.59 435 81.83 -0.97 Alloxanthine -88.18 1.16 436 RO-09-4609 76.50 -0.85 Mecytosine -93.26 1.40 438 90.47 -1.26 Acustasin -98.71 2.11 439 82.61 -0.99 Auxinutril -98.98 2.21 441 -17.56 0.15 Gaboxadol -92.52 1.36 442 48.74 -0.45 Gluronsan -96.46 1.68 444 2.35 -0.02 W 3580 B -90.97 1.28 445 98.28 -1.99 Didym levulinate -97.77 1.88 447 72.76 -0.78 Tilsuprost -75.20 0.82 449 -0.32 0.00 Prolame -8.03 0.07 450 9.92 -0.09 Stenopril 13.58 -0.12 452 7.95 -0.07 Pectol 32.84 -0.29 453 14.68 -0.13 Cinepazic acid 15.09 -0.13 454 44.40 -0.40 Nitrous ether -99.23 2.33 456 FR901469 96.38 -1.68 Clonitrate -99.49 2.50 457 97.52 -1.84 Nitroglycerin -99.69 2.70 459 96.95 -1.75 Eritrityl tetranitrate -99.76 2.81 460 97.19 -1.78 Pentrinitrol -99.60 2.61 462 97.11 -1.77 Amyl nitrite -98.98 2.21 463 97.35 -1.81 Nitrosorbide -98.70 2.11 464 97.53 -1.84 Nitromannitol -99.86 3.03 466 97.13 -1.78 Isosorbide mononitrate -98.31 2.00 467 98.23 -1.98 Propatyl nitrate -99.48 2.49 469 -65.16 0.65 Methylis nicotinas -81.16 0.95 470 Pseudomicin B 44.92 -0.41 Nitral -99.12 2.27 472 46.79 -0.43 Vasactin -98.84 2.15 473 49.01 -0.45 Nicorandil -90.89 1.27 474 52.42 -0.49 Nitronal -98.70 2.11 476 54.26 -0.51 Ampecyclal -98.69 2.10 477 63.34 -0.63 Sympatektoman-N -98.10 1.95 478 41.00 -0.37 Dan Shen-Su -81.27 0.95 479 36.86 -0.33 Nicodan percuton -78.37 0.88 481 39.88 -0.36 Molsidomine -95.09 1.54 482 96.38 -1.68 Desferroxamine -94.50 1.49 484 SCH 5659 98.01 -1.93 Axisonitrile -44.58 0.40 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 485 A 192 411 100.00 -4.48 Hisoclinotoxin A -81.08 0.95 487 1-(3,4,5-trimethoxyphenyl)- -39.74 0.35 Cycloleucine -97.42 1.82 2-nitro ethylene 488 A 175800 100.00 -4.72 Cloguanamil -74.18 0.80 489 UR-9,825 97.29 -1.80 Cilional -42.08 0.37 491 Sordarin 58.51 -0.56 Supazine -91.53 1.31 492 GM 193663 76.52 -0.85 Antimony sodium -96.89 1.74 tioglycollate 493 GM 237354 86.02 -1.09 Dichorus -98.49 2.04 495 98.29 -2.00 Metriponate -98.96 2.20 496 96.95 -1.75 Safersan -98.53 2.06 497 97.97 -1.92 Actractil -69.88 0.72 499 97.84 -1.90 Fospirate -83.07 1.00 500 98.64 -2.09 Certuna -93.19 1.40 502 99.09 -2.26 Metilarecaidine -92.67 1.37 503 98.45 -2.03 Punicine -97.58 1.84 505 99.14 -2.28 Antienite -62.58 0.61 506 99.13 -2.28 lobendazole -81.94 0.97 508 Benztropine mesylate 64.99 -0.65 Bromotimol -64.78 0.65 509 Fenticonazole 98.83 -2.16 Famopos -83.78 1.02 510 Vinclozolin 16.64 -0.14 Ascaridole -94.73 1.51 512 Lombazole 98.71 -2.11 Antazonite -65.08 0.65 513 2-Methyl-4,5-diphenyloxazole 82.35 -0.98 Pyrantel tartrate -65.17 0.65 514 B-naphthyl caproate 23.28 -0.20 Vincofos -97.53 1.83 516 90.67 -1.27 Tioxidazole -54.02 0.51 517 98.21 -1.97 Albendazole -72.95 0.78 519 99.98 -3.86 Antiolimine -96.95 1.75 520 99.94 -3.39 Morantel tartrate -52.04 0.48 521 100.00 -4.74 Crufomate -75.52 0.82 523 100.00 -5.29 Pexantel -94.16 1.47 524 99.97 -3.76 Bifemelane Hidrochloride 15.91 -0.14 525 100.00 -5.18 Pizotifen 31.57 -0.28 527 99.97 -3.65 Binedaline hidrochloride -57.94 0.55 528 99.98 -3.91 Prasterone -16.00 0.13 529 100.00 -4.93 Carnidazole -93.40 1.41 531 100.00 -4.96 Dimetridazole -98.66 2.10 532 100.00 -6.20 Furazolidone -73.99 0.79 533 99.99 -4.10 Hidroxistilbamidine 14.40 -0.12 535 100.00 -5.81 Ipronidazole -88.34 1.16 536 99.99 -4.34 N methylglucamine -99.23 2.33 537 99.99 -4.06 Nihidrazone -86.46 1.10 539 SYN-2836 99.90 -3.17 Nithiazide -95.35 1.57 540 SYN-2869 99.84 -3.00 Secnidazole -91.87 1.32 542 SYN-2921 99.89 -3.16 Acertasone -93.02 1.39 543 64.63 -0.65 Stilbamine 35.46 -0.31 544 72.79 -0.78 Glycobiazol -93.08 1.39 546 78.80 -0.90 Arstinol -82.65 0.99 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 547 72.97 -0.78 Antimoniato de meglumina -99.23 2.33 548 72.96 -0.78 Nitrofural -91.24 1.29 550 80.55 -0.94 Nitromide -77.27 0.86 551 80.06 -0.92 Folcodina -43.72 0.39 552 81.07 -0.95 Petidina -43.23 0.39 554 89.66 -1.22 Tilidina -0.65 0.00 555 80.19 -0.93 Bextrometorfano 12.19 -0.10 557 86.14 -1.09 Alylprodine -18.18 0.15 558 78.58 -0.89 Amiphenazole -73.90 0.79 559 56.00 -0.53 Cyclazocine 0.44 -0.01 561 31.73 -0.28 Dezocine -40.87 0.36 563 31.45 -0.27 Dimethylthiambutane -16.54 0.14 565 28.22 -0.24 Butorfanol 26.56 -0.23 568 32.70 -0.29 Hydroxypethidine -45.29 0.41 569 32.32 -0.28 Levallorphan 18.93 -0.16 570 46.77 -0.43 Levorphanol -6.54 0.05 572 60.26 -0.59 Gobad -98.57 2.07 573 R 126638 99.90 -3.17 Tenalidine tartrate -64.78 0.65 575 LY303336 100.00 -4.74 Antallan -91.70 1.31 576 Pneumocandin L-743,872 87.98 -1.15 Dioxoprometazine hydrocloride 55.94 -0.53 580 PNU271965 80.69 -0.94 Fenyltoloxamine 25.00 -0.22 581 GW 479821 96.54 -1.69 Difenilhidramine hidrocloride 17.23 -0.15 583 GW 570009 81.61 -0.96 Cycliramine maleate -7.39 0.06 584 GW 587270 71.83 -0.76 Clorfenoxamine hydrocloride 46.24 -0.42 586 86.76 -1.11 meflopenhidramine hydrocloride 48.57 -0.45 587 81.74 -0.96 Medrylamine 32.14 -0.28 588 SDZ 87-469 78.15 -0.88 Metildipenhidramine 33.90 -0.30 590 31.73 -0.28 Ametobenzepine 60.95 -0.60 591 28.22 -0.24 Closiramine aceturate -13.05 0.11 594 18.28 -0.16 Tolpropamine hydrocloride 39.08 -0.35 595 17.92 -0.15 Histamithizine 96.64 -1.71 597 14.53 -0.12 Homoclorciclicine 45.39 -0.41 598 15.19 -0.13 Bamipine 36.84 -0.33 599 17.98 -0.15 Trastomin -95.22 1.55 601 15.26 -0.13 Borimamide -98.90 2.18 602 32.32 -0.28 Bromnitrofenidol -78.52 0.89 603 46.77 -0.43 Nigrifactin -72.35 0.77 605 46.77 -0.43 Perastine hydrocloride 40.20 -0.36 606 58.91 -0.57 Trazitiline 26.52 -0.23 608 46.55 -0.42 Acidum etidronicum -99.66 2.67 609 60.30 -0.59 Nibet -98.76 2.13 611 84.49 -1.04 Oxiniacic acid -74.17 0.80 612 88.78 -1.18 Acipimox -70.25 0.73 614 88.78 -1.18 Nicomethanol -90.50 1.26 615 87.82 -1.15 Meglutol -98.17 1.96 617 88.62 -1.18 MTTA -92.09 1.34 618 92.04 -1.34 Acide tizoprolique -86.40 1.10 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 620 Echinocandin B 96.67 -1.71 Choline glycerophosphate -99.77 2.83 621 Pneumocandin B0 86.96 -1.12 Natrii fenbutyras -74.98 0.81 623 Nikkomycin 24.49 -0.21 Penferon -71.97 0.76 624 99.86 -3.05 Acidum sultosilicum -45.33 0.41 626 99.86 -3.04 Normo-Level -93.76 1.44 627 UR-9751 97.16 -1.78 Gemcadiol -96.90 1.74 629 SS750 31.79 -0.28 Pimetine hydrochloride -73.52 0.79 630 ER-30346 99.19 -2.31 Dicarbine -71.16 0.74 632 T-8581 10.42 -0.09 Cintramide -39.30 0.35 633 96.02 -1.64 Triapride -68.61 0.70 635 90.91 -1.28 Rolipram -29.66 0.25 636 95.93 -1.63 Azabuperone -26.93 0.23 638 90.21 -1.25 Flumezapine 13.76 -0.12 639 90.94 -1.28 Flutizenal -27.57 0.24 641 90.07 -1.24 Etacepride -25.20 0.21 642 90.74 -1.27 Clocapramine -56.96 0.54 644 89.28 -1.21 Oxaflumazine disuccinate -10.17 0.08 645 96.91 -1.74 Tricloroetene -97.77 1.88 647 89.38 -1.21 Dimetilsulfoxide -99.06 2.24 648 93.98 -1.46 1-Pirazolecarboxamidine -97.22 1.79 650 94.48 -1.49 3-amino-4-hidroxibutanoic acid -99.07 2.25 651 96.10 -1.64 Carbamimidotioic acid -97.47 1.83 654 90.57 -1.26 Pirocatecol-3,5 -98.22 1.97 disulfonic acid 655 90.91 -1.28 1H(piridotiazin-one) -83.46 1.01 657 95.96 -1.63 tiosalicilic acid -82.75 0.99 658 90.75 -1.27 5-sulfonalicylic acid -91.70 1.31 660 98.16 -1.96 2 metoxynitrofenol -80.92 0.94 661 71.23 -0.75 5-amino-1-fenil-1H tetrazole -80.60 0.93 663 75.89 -0.83 Salicilic acid dihidrogen -92.31 1.35 fosfate 664 77.94 -0.88 1-fenilsemicarbazide -94.09 1.46 666 79.51 -0.91 N,N,2-trimetil- -98.46 2.03 1,3-dioxalan-4-ylmetilamine 667 78.85 -0.90 2,2,2 tricloro- -79.58 0.91 4-hidroxyacetanilide 669 71.93 -0.76 Acetanilide -87.05 1.12 670 84.80 -1.05 3-hidroxyacetanilide -87.51 1.13 671 72.35 -0.77 N-fenil acetidrazine -90.92 1.28 673 71.69 -0.76 O-acetil-5-bromosalicylic acid -60.15 0.58 676 75.90 -0.83 O-acetyl-3-iodosalicylic acid -59.37 0.57 677 78.15 -0.88 8-hidroxy-7-quinoline -72.16 0.76 sulfonic acid 679 91.08 -1.29 O-Carbamoylpenoxi -77.78 0.87 acetic acid 680 78.24 -0.88 N-metil acetanilide -76.57 0.84 682 78.53 -0.89 2-etoxybenzamide -79.41 0.91 683 79.10 -0.90 p-metoxyacetanilide -82.71 0.99 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 685 77.68 -0.87 4-hidroxipropionalilide -84.84 1.05 686 76.35 -0.84 p-Etoxyanilinometane -95.71 1.60 sulfonic acid 687 81.04 -0.95 4,5,6,7-tetrahidro-2-metil- -86.87 1.11 3-(metilamino)-2H-indazole 689 98.35 -2.01 2-isopropil-4-pentenoyl urea -96.76 1.72 690 76.83 -0.85 2,3 dihydro-9H-isoxazolo -21.86 0.18 (3,2b)quinazolin-9-one 693 79.74 -0.92 6,7dihydroxi-4-metil -92.08 1.34 coumarin bis(hidrogen sulfate) 694 80.46 -0.93 Guanazole -99.67 2.68 695 80.17 -0.93 Hadacidin -98.84 2.15 698 99.61 -2.62 Fluoxyplin -90.63 1.26 700 99.66 -2.67 Azaguanine -93.75 1.44 701 99.23 -2.33 Norgamem -98.49 2.04 702 99.59 -2.59 Lost -98.87 2.17 703 99.71 -2.74 Cystogon -98.35 2.01 705 99.52 -2.53 Mitoguazone -99.85 3.02 706 99.34 -2.39 Pyrimazid -96.21 1.65 707 99.36 -2.41 Tetramin -97.76 1.88 710 98.34 -2.01 Mitobronitol -98.88 2.17 711 99.56 -2.57 Trimelaminum -97.47 1.82 713 92.96 -1.39 DONU -98.10 1.95 714 88.94 -1.19 Dinitolmide -54.57 0.51 715 91.06 -1.29 Etimidin -70.84 0.74 717 85.97 -1.08 Imifos -95.15 1.55 718 80.97 -0.95 Spiroplatin -98.31 2.00 719 88.67 -1.18 Tegafun -88.40 1.17 722 93.22 -1.41 Azapicyl -85.58 1.07 723 86.68 -1.11 Basidalin -90.49 1.25 725 CS-758 99.39 -2.43 Imidazol mustan -97.61 1.85 726 GW471552 67.41 -0.69 Azatepa -92.38 1.35 727 GW471558 65.79 -0.66 DMDAI -99.37 2.41 728 GW211676 76.82 -0.85 Ida -68.30 0.70 731 GW 160575 82.90 -1.00 Asperlin -85.59 1.07 732 GW191519 75.43 -0.83 Novembitol -83.05 1.00 734 99.46 -2.48 Nifuron -72.51 0.77 735 99.66 -2.68 Benzotef -74.91 0.81 736 99.68 -2.69 Razoxan -86.01 1.08 738 99.95 -3.46 Dihydroxyacetone -98.57 2.07 739 99.47 -2.49 Acesulfame -99.20 2.31 741 98.04 -1.94 Xylose -98.82 2.15 742 98.70 -2.11 Cyclamic acid -99.65 2.65 745 99.13 -2.28 Melizame -80.62 0.93 746 99.08 -2.25 Douxan -86.25 1.09 747 99.42 -2.45 Phenetylurea -88.32 1.16 749 99.45 -2.47 Ultrasweet -85.23 1.06 750 99.05 -2.24 Isomalt -98.76 2.13 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 753 99.87 -3.08 Aspartame -66.56 0.67 754 78.75 -0.89 Sigetin -18.65 0.16 756 82.56 -0.99 Estradiol 3.84 -0.03 757 84.64 -1.04 Norclostebol -14.19 0.12 759 99.83 -2.98 Nandrolone -37.49 0.33 760 71.35 -0.75 Nandrolone sulfate sodium -78.19 0.88 762 68.73 -0.71 Mecysteine -98.64 2.09 763 80.59 -0.94 Tuaminoheptane -98.65 2.09 766 99.94 -3.37 Tyrosam -88.44 1.17 767 99.86 -3.05 ASL-7003 -82.41 0.98 768 72.39 -0.77 Solution A 40 -83.40 1.01 770 67.73 -0.69 Methophedrinum -64.31 0.64 771 76.71 -0.85 Proxamine -72.43 0.77 772 77.41 -0.87 Formetamate -69.52 0.72 775 99.94 -3.38 Indanazoline hydrochloride -60.85 0.59 776 84.79 -1.05 Xylazine -61.13 0.59 778 89.20 -1.20 Tetryzoline hydrochloride -39.42 0.35 779 93.46 -1.42 Cirazoline -41.97 0.37 780 98.75 -2.13 Fenoxazoline -51.80 0.48 782 84.77 -1.05 Phedrazine -39.82 0.35 783 86.60 -1.11 Tefazoline nitrate -31.88 0.28 784 85.03 -1.06 Tymazoline hydrochloride -37.82 0.33 786 85.12 -1.06 Isopropylmethoxamine -70.07 0.73 788 60.00 -0.58 Xylometazoline hydrochloride -10.50 0.09 789 62.24 -0.61 Oxymetazoline hydrochloride -13.36 0.11 792 69.08 -0.71 Racefemine 13.28 -0.11 794 57.94 -0.56 Isomylamine -89.73 1.22 795 54.35 -0.51 Hexatolin -96.17 1.65 796 56.32 -0.54 Cypentil -98.64 2.09 798 74.17 -0.80 Chlorzoxazone -75.05 0.81 799 86.18 -1.09 Dimebamate -98.59 2.07 800 96.23 -1.66 Emylcamate -98.25 1.98 803 85.72 -1.08 DEP -98.26 1.98 804 77.69 -0.87 Cresotamide -81.09 0.95 806 80.03 -0.92 Tizanidine hydrochloride -91.44 1.30 807 81.11 -0.95 Styramate -87.23 1.12 808 83.57 -1.01 Meprobamate -98.25 1.98 810 97.82 -1.89 Phenprobamate -96.65 1.71 811 98.95 -2.20 Betaquil -84.57 1.04 812 49.89 -0.46 Mephenesin -82.19 0.97 814 62.72 -0.62 Glyketal -97.50 1.83 815 78.91 -0.90 Promoxolane -96.16 1.65 818 82.08 -0.97 Mephenesin carbamate -81.90 0.97 819 83.37 -1.01 Methocarbamol -82.16 0.97 820 92.88 -1.38 Murexine -89.22 1.20 822 78.58 -0.89 Tartrate -90.27 1.24 823 95.01 -1.54 Strychnocarpine -22.20 0.19 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 824 90.03 -1.24 Fenyripol hydrochloride -39.83 0.35 826 72.01 -0.76 AHR-2666 -64.35 0.64 827 77.22 -0.86 Luvatren -65.77 0.66 830 72.11 -0.76 Lorbamate -96.73 1.72 831 73.83 -0.80 Fenyramidol hydrochloride -29.27 0.25 832 75.43 -0.83 Tybamate -97.33 1.80 834 82.34 -0.98 Acetylcholine -98.49 2.04 835 44.51 -0.40 Carmecolina cloruro -98.89 2.17 836 57.79 -0.55 Furtrethonium iodide -93.35 1.41 838 72.98 -0.78 Dithiophos -99.47 2.48 839 66.10 -0.67 Ezerina -20.92 0.18 840 75.27 -0.82 Pyrophos -99.58 2.58 842 68.71 -0.71 Tetrastigmine -99.67 2.69 843 76.92 -0.86 Pyridostigmine bromide -79.19 0.90 844 86.30 -1.10 Eseridine -32.53 0.28 846 75.36 -0.82 TV 399 11.27 -0.10 847 75.07 -0.82 Alifedrine hydrochloride -53.16 0.49 848 60.67 -0.59 Oxyphenudrine 0.56 -0.01 850 56.50 -0.54 Isalon Diwag -78.29 0.88 851 78.30 -0.88 Etilefrine pivalate -55.03 0.52 854 77.96 -0.88 SY 28 -1.96 0.01 855 74.66 -0.81 Pivenfrine -57.35 0.55 856 68.13 -0.70 Bamethan sulfate -86.12 1.09 858 63.38 -0.63 Etafedrine hydrochloride -80.69 0.94 859 67.55 -0.69 Varon -78.81 0.89 860 62.12 -0.61 Dimetofrine hydrochloride -78.24 0.88 862 33.23 -0.29 Isoprenaline -86.55 1.10 863 61.92 -0.61 Orciprenaline sulfate -87.02 1.12 864 59.10 -0.57 Isofenefrine -86.43 1.10 866 67.70 -0.69 Methoxyphenamine -79.10 0.90 hydrochloride 867 68.38 -0.70 Mephentermine -82.44 0.98 870 74.06 -0.80 Clorprenaline hydrochloride -81.15 0.95 871 74.94 -0.82 Dioxethedrin -85.63 1.07 872 68.38 -0.70 Phenylethanolamine -89.30 1.20 874 74.16 -0.80 Norfefrine -89.62 1.22 875 74.47 -0.81 Octopamine -89.66 1.22 876 75.04 -0.82 Norepinephrine -89.72 1.22 878 67.72 -0.69 Oxidopamine -88.77 1.18 879 74.84 -0.81 Octodrine -98.48 2.04 880 80.54 -0.94 Pacamine -98.48 2.04 883 49.92 -0.46 Adrenaline borate -87.57 1.14 884 59.96 -0.58 Amfetamine -87.03 1.12 886 39.93 -0.36 Norephedrine -87.77 1.14 887 43.26 -0.39 Cathine -87.77 1.14 888 80.53 -0.94 Hydroxyamfetamine -87.35 1.13 890 72.26 -0.77 Metaraminol -88.17 1.16 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 892 81.66 -0.96 Phenylephrine -88.51 1.17 893 54.23 -0.51 Synephrine -88.56 1.17 895 95.02 -1.54 Deoxyadrenaline -87.25 1.12 896 76.58 -0.85 Ephinephrine -88.61 1.18 897 96.49 -1.69 Isometheptene -96.83 1.73 900 96.23 -1.66 Cyclopentamine -97.78 1.88 901 56.12 -0.53 Homorenon -77.87 0.87 903 82.72 -0.99 Metamfetamine -85.08 1.05 904 87.15 -1.12 Pholedrine sulfate -85.44 1.06 905 67.70 -0.69 Ordenina -84.85 1.05 907 77.03 -0.86 Oxyephedrine -86.39 1.10 908 83.26 -1.00 Dioxifedrine -86.50 1.10 909 83.65 -1.02 Methyladrenaline -86.49 1.10 911 96.59 -1.70 Metanephrine -84.09 1.02 912 83.12 -1.00 Para-Aminoephedrine -90.64 1.26 915 83.96 -1.02 AMT -72.01 0.76 916 76.90 -0.85 Dichlorisoprenaline -75.71 0.83 917 78.93 -0.90 Phenoxybenzamine 21.30 -0.18 919 83.58 -1.01 Dilevalol hydrochloride 17.97 -0.15 920 83.72 -1.02 Pipratecol 38.82 -0.35 923 97.17 -1.78 Buphenine hydrochloride 15.94 -0.14 924 97.33 -1.80 Ftorin 64.24 -0.64 925 96.26 -1.66 Dinoprost -84.12 1.03 927 97.33 -1.80 Suloctidil -66.81 0.68 928 96.47 -1.69 Prostaglandin F1alpha -90.22 1.24 929 96.46 -1.69 Nimedipine 55.12 -0.52 931 97.48 -1.83 Cinepazide maleate 50.95 -0.47 932 94.64 -1.51 Ancarolol -7.47 0.06 933 97.36 -1.81 Amusulalol hydrochloride -35.32 0.31 936 96.22 -1.66 K 4423 -30.18 0.26 937 97.54 -1.84 Exaprolol hydrochloride -59.49 0.57 939 97.50 -1.83 Penbutolol sulfate -57.00 0.54 940 98.16 -1.96 Betaxolol -67.86 0.69 941 97.00 -1.76 Bufetolol hydrochloride -66.42 0.67 943 99.15 -2.29 Bisoprolol fumarate -78.17 0.88 945 95.87 -1.62 Pafenolol -79.22 0.90 947 97.78 -1.88 Isoxaprolol 22.33 -0.19 948 97.07 -1.77 Carpindolol -19.21 0.16 949 99.43 -2.46 Nafetolol -26.41 0.23 952 99.73 -2.77 D 2343-HCl 33.14 -0.29 953 96.38 -1.68 Bevantolol hydrochloride 45.80 -0.42 955 87.28 -1.13 ROM-203 -18.34 0.15 956 -1.37 0.01 Cromipranol 0.69 -0.01 957 74.40 -0.81 Talinolol -69.52 0.72 959 -2.04 0.02 Pirepolol -16.14 0.13 960 68.51 -0.70 Flusoxolol 38.00 -0.34 961 64.73 -0.65 Butopamine 5.58 -0.05 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 963 55.87 -0.53 Dobutamine hydrochloride 10.87 -0.09 964 34.61 -0.30 Carbazeran 25.81 -0.22 966 58.44 -0.56 Neo-Coronaril 38.06 -0.34 967 49.79 -0.46 Cassaine -6.91 0.06 969 71.83 -0.76 Cassaidine -36.38 0.32 970 Camptothecin 97.98 -1.92 Niludipine 77.78 -0.87 972 Trifolin 90.84 -1.27 Erythrophlamine 23.00 -0.20 974 58.84 -0.57 Stevaledil -25.39 0.22 976 69.38 -0.72 4'-dinitrate 8.01 -0.07 977 -25.18 0.21 Corchoroside A 52.80 -0.49 979 83.97 -1.02 Ramnodigin 43.32 -0.39 980 93.76 -1.44 Covallatoxal 34.05 -0.30 982 87.74 -1.15 Coumingine 27.45 -0.24 984 93.83 -1.45 Strospeside 40.57 -0.36 985 88.54 -1.18 Piperonyl Butoxide -44.81 0.40 988 26.85 -0.23 Tioctilate -62.16 0.61 989 64.87 -0.65 Thanite -73.10 0.78 990 56.10 -0.53 Iodofenphos -76.14 0.84 991 42.63 -0.38 Asame -99.47 2.48 993 67.21 -0.68 PR-H 286 BS -78.86 0.89 994 93.74 -1.44 Ovalicin -47.09 0.43 995 95.12 -1.55 Arphamenine A -75.31 0.82 997 95.96 -1.63 Ethydine -51.99 0.48 998 96.30 -1.67 Lipothiamine pyrophosphate -92.46 1.36 1000 96.23 -1.66 Orazamide -97.58 1.84 1001 94.09 -1.46 Xanthine -94.76 1.51 1002 95.39 -1.57 Tioliacic -97.79 1.88 1004 96.85 -1.74 Tiopronin -98.18 1.97 1005 95.41 -1.57 Nicoxamat -89.45 1.21 1007 96.73 -1.72 Citiolone -96.91 1.74 1008 95.64 -1.60 Acidum metioformicum -98.24 1.98 1010 97.46 -1.83 Orotonsan S -93.28 1.41 1011 95.28 -1.56 Magnesii metioglicas -98.47 2.04 1024 49.18 -0.45 Ethyl glutamate -97.98 1.92 1025 Echinocandin C 96.58 -1.70 Thioctamide -98.25 1.98 1028 Cilofungin 99.18 -2.30 Acidum methenoxy -39.25 0.35 cinnamicum 1029 99.96 -3.56 Beta-sitosterol 14.17 -0.12 1031 100.00 -4.71 Alibendol -56.00 0.53 1032 L-733,560 86.77 -1.11 Ambucetamide -62.80 0.62 1033 L-731,373 87.78 -1.15 Apoatropine 2.16 -0.02 1035 L-687,781 99.37 -2.42 Bietamiverine -50.88 0.47 1036 BU-4794F 99.53 -2.54 Butaverine -52.48 0.49 1039 Polyoxin D -63.39 0.63 Cinnamedrine 49.41 -0.46 1040 Nikkomycin Z 15.13 -0.13 Cyclonium iodide 6.17 -0.05 1041 Nikkomycin J 44.25 -0.40 Diponium Bromide -86.06 1.08 1043 Pradimicin A 99.93 -3.37 Drofenine -39.53 0.35 Table SM1. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Training Active Group Training Inactive Group 1044 Pradimicin B 100.00 -8.74 Feclomine -39.09 0.34 1045 Pradimicin C 99.92 -3.31 Fenalamide -35.74 0.31 1048 Pradimicin FA-1 99.93 -3.31 Flopropione -73.85 0.79 1049 Pradimicin L 99.94 -3.39 Hydramitrazine -90.27 1.24 1051 Pradimicin O 99.93 -3.33 Phenamacide hydrochloride -75.74 0.83 1052 Pradimicin P 99.86 -3.05 Pinaverium 38.16 -0.34 1053 Pradimicin Q 99.68 -2.70 Fluopsin C -99.05 2.24 1055 Rustmicin -10.05 0.08 Mefuralazine -21.71 0.18 1056 Corynecandin 92.98 -1.39 Fludalanine -98.82 2.15 1059 99.99 -3.99 Cycloserine -98.78 2.13 1060 Arthrichitin 65.67 -0.66 Cryptargol -99.72 2.75 1061 Galbonolide B -7.21 0.06 Arsylen -99.33 2.39 1063 Polyoxins A -20.41 0.17 Bromamphenicol -73.30 0.78 1064 Polyoxins F 1.14 -0.01 Fosfomycin -99.10 2.26 1066 Polyoxins K -35.03 0.31 Emimycin -94.49 1.49 1067 Nikkomycins Z -10.76 0.09 Enheptin-P -93.76 1.44 1068 Nikkomycins J 16.58 -0.14 Fosmidomycin sodium -99.55 2.56 1070 Nikkomycins Kz -19.92 0.17 Protoanemonin -91.85 1.32 1071 Nikkomycins Oz -20.62 0.17 Contramine 'B -98.33 2.00 1072 Nikkomycins Qz 11.42 -0.10 Alafosfalin -99.25 2.34 1075 Nikkomycins I 26.61 -0.23 Bi-Domus -85.94 1.08 1076 Nikkomycins Bx 11.38 -0.10 Fluoramphenicol -71.78 0.76 1078 Nikkomycins Ox -10.36 0.09 Selectan-neutral -87.73 1.14 1079 Nikkomycins Qx 21.65 -0.19 F-8 -90.87 1.27 1080 Nikkomycins Px 0.49 -0.01 Iodosil-Tabl -97.33 1.80 1082 Caspofungin 77.26 -0.86 Zinc sulfanilate -96.54 1.69 1083 Anidulafungin 100.00 -4.68 Furaguanidine -93.17 1.40 1085 FR901379 74.36 -0.81 Protoxyl -100.00 6.35 1086 Posaconazole 99.93 -3.36 Sulfanilamide -98.16 1.96 Docitrol -97.31 1.80 Parabortine -53.91 0.50 aThe structures of these compounds is also given as Supporting Information. bResults of the classification: P %=[P(Active)-(Inactive)]x100. cScores obtained using the canonical analysis. Table SM2. Results of the Classification in the Training Set Using the Eq. 3. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 1 VUFB-12392 81.72 0.93 Amantadine -93.27 -1.36 3 Honokiol 87.47 1.10 Radicinin 5.84 0.05 4 Tolindate 57.84 0.54 PALA -99.64 -2.56 6 Naftoxate 96.21 1.60 EICAR -92.41 -1.31 7 Democonazole 97.70 1.81 Thiacetazone -89.81 -1.18 9 Tolnaftate 87.87 1.11 2- Azamizoribine -83.08 -0.96 10 Haletazole 78.73 0.87 TBHQ -66.77 -0.65 12 Xenysalate 36.69 0.31 5'-nor ARI -62.09 -0.59 13 Omoconazole 97.60 1.79 2- fluoroNpcA -24.20 -0.20 15 Tolciclate 77.72 0.84 Pirazolopirimidine -64.49 -0.62 16 Prodigiosin 62.79 0.60 BL-1743 -95.75 -1.55 17 Hydrargphen 97.79 1.83 Foscarnet -99.59 -2.51 20 Laurylisoquinoliniun -36.29 -0.31 Dimepranol -99.38 -2.34 21 Fluotrimazole 95.90 1.57 Riodoxol -9.91 -0.08 23 Naphthiomate N 98.51 1.98 IMPY -93.77 -1.39 26 Halopenium 22.61 0.19 Ketoxal -96.58 -1.64 27 Ditosilate (di-p- -53.58 -0.48 Citenazone -73.78 -0.77 toluenesulfonate) 29 Mevastatin -17.90 -0.15 Aciclovir -92.73 -1.33 30 Fenticonazole nitrate 99.60 2.53 RS-21592 -92.52 -1.32 31 Mevinolin -18.92 -0.15 Carbodine -89.51 -1.17 32 Doconazole 99.67 2.60 Fanciclovir -89.46 -1.17 34 Terconazole 73.96 0.77 Zalcitabine -90.27 -1.20 35 Withaferin A 87.13 1.09 Valaciclovir -88.10 -1.12 36 Nuphleine 83.57 0.98 Penciclovir -89.66 -1.18 37 Dequalinium 94.33 1.43 Moroxidine -99.29 -2.29 39 Hedaquinium 96.21 1.60 Cloral betaine -96.37 -1.62 40 Itraconazole 99.73 2.68 Calcii bromoaminoacetas -97.61 -1.79 44 Monensin -18.37 -0.15 Trichlorourethan -96.44 -1.63 45 Bisdequalinium 96.79 1.67 Isopral -95.98 -1.57 47 Goniodomin 95.95 1.57 Thiourethane -98.96 -2.13 49 Pseudobactin 98.27 1.92 Urethane -99.20 -2.24 50 Rutamycin 76.39 0.82 Bromobutanol -95.17 -1.50 51 Mycoheptin 89.38 1.17 Aleudrin''Beckmann'' -96.79 -1.67 54 Rapamycin 99.37 2.34 Chlorobutanol -95.33 -1.51 56 Aspichlorine 49.86 0.45 Agr 449 -97.93 -1.85 58 Zinoconazole 91.55 1.27 Sedanfactor Solucion -98.56 -2.00 59 Vibunazole -14.95 -0.12 Cloretate -72.32 -0.74 61 Piritetrate 34.09 0.29 Valerium Paul Thibault -97.60 -1.79 62 Gliovirin 86.14 1.06 Methonal -99.86 -2.94 63 Terbinafine 54.41 0.50 Clomethiazole -89.73 -1.18 65 Echinoside A 98.12 1.89 Cetohexazine -88.99 -1.15 66 Mepartricin A 99.97 3.57 Ferriscorbone magnesienne -81.45 -0.92 67 Fluocytosine -92.23 -1.30 Methylpentynol -95.37 -1.52 68 Chlorophenol 41.95 0.36 Bromisoval -97.63 -1.79 70 Azaserine -94.15 -1.42 Carbromide -96.40 -1.62 71 Nitrofungin -58.36 -0.54 Methenamine -98.99 -2.14 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 72 Botran -50.92 -0.45 Calcii diethylacetas -97.83 -1.83 73 Nitrofurylen -79.03 -0.87 Paraldehyde -98.89 -2.10 74 BT 132 Merek -27.26 -0.23 Hedonal -99.14 -2.21 76 Metrifonate acetate -98.64 -2.02 Amylurea -99.17 -2.22 77 Fitex -16.06 -0.13 Gallobromolum -18.14 -0.15 78 Ticlatone -22.71 -0.19 Nevanide -80.55 -0.90 80 Brocresol -13.42 -0.11 Penthrichloral -93.44 -1.37 81 Mycosid -57.49 -0.53 Mepentamate -98.59 -2.00 82 Metipirox -87.68 -1.10 Ectylurea -98.50 -1.98 84 Jaritin -41.90 -0.36 Carbavin -98.84 -2.08 85 Haloprogin 70.94 0.72 Trimethadione -94.38 -1.44 87 Dalyde -11.78 -0.09 SOG-18 -93.77 -1.39 88 Cloxiquine 27.94 0.23 Acide valproique -95.91 -1.57 89 Mycanodin -71.89 -0.73 Valpromide -97.11 -1.71 90 Carbendazin -93.92 -1.40 Chlorphenacemide -82.71 -0.95 91 Kresatin -77.46 -0.84 Phenacemide -91.36 -1.25 94 Chlorquinaldol 49.04 0.44 Atrolactamide -85.80 -1.04 96 Robumycon -14.22 -0.11 MECap -96.85 -1.68 97 Lidimycin -89.79 -1.18 UK-17022 -31.68 -0.26 98 Fuberidazole 57.12 0.53 IL-16 -49.53 -0.44 100 Uraton -80.44 -0.90 Norantoin -75.26 -0.79 101 Clodantoin -89.28 -1.16 Beclamide -75.24 -0.79 102 Fentidor 84.19 1.00 Buramate -89.61 -1.18 104 Rotoline 48.39 0.43 Albutoin -81.47 -0.92 105 Azaconazole -3.83 -0.03 Mephebarbital -65.33 -0.63 107 Protiofate -36.99 -0.31 Phensuximide -57.55 -0.53 108 Ciclopirox olamine -61.43 -0.58 Zebromal -43.65 -0.38 109 Myxotren 83.49 0.98 Athotoin -66.02 -0.64 111 Clobromsalan 87.11 1.09 Nirvanol -66.94 -0.66 112 Loflucarban 84.37 1.00 Fenaclon -74.69 -0.78 114 Arilid 87.10 1.09 Tetrantoin -49.78 -0.44 115 Dichlorophen 83.43 0.98 Phenobarbital -60.88 -0.57 116 Triafungin 77.03 0.83 Phenythilone -52.70 -0.47 118 Ontianil potassium 48.17 0.43 Primidone -75.02 -0.79 119 Nitrofen 24.00 0.20 Tiletamine hydrochloride -68.73 -0.68 120 Oxifungin 41.05 0.36 Hierro Girard -96.01 -1.58 121 Dibromsalicil 97.67 1.80 Ferroglycine sulfate -98.83 -2.08 123 Nifuralide 41.51 0.36 Ferrosi fumaras -93.98 -1.41 124 Enilconazole 41.40 0.36 Fertaron -96.24 -1.60 126 Pinocembrin 89.11 1.16 Iron aspartate -97.85 -1.83 127 Chlormidazole 80.27 0.90 Cobalti glutamas -98.16 -1.90 129 Climbazole 45.55 0.40 Ferrocholinate -99.67 -2.59 130 Avenaciolide -51.48 -0.46 Feramid -84.02 -0.99 132 ICI 153066 91.74 1.28 Ferrosi ascorbas -84.24 -1.00 133 Tioconazole 87.81 1.11 Ferrocal -95.25 -1.51 135 Valconazole 66.62 0.65 Fructosum Ferricum -98.43 -1.96 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 136 Etonam nitrate 27.81 0.23 Ferrogluconat -96.94 -1.69 137 Sch 31153 53.85 0.49 Glucofer -99.40 -2.35 138 Fezatione 10.51 0.09 Ferdomus -100.00 -8.82 140 Parconazole 70.87 0.72 Ferrosi glucoheptonas -96.87 -1.68 141 Mucidin -7.21 -0.06 Ironyl -98.56 -1.99 143 Sulbentine 8.92 0.07 Polyferose -90.07 -1.20 144 Butylphenamide 56.17 0.52 Ferromaltose -91.61 -1.27 145 Ederphyt -32.93 -0.28 Arecoline -95.87 -1.56 146 Pecilocin -63.63 -0.61 Butanolum -99.08 -2.18 147 Aliconazole 97.53 1.78 Cupriaseptol -87.23 -1.09 149 Miconazole nitrate 97.28 1.74 Fencadium -95.50 -1.53 150 Isoconazole nitrate 97.18 1.72 Sango-Stop -93.21 -1.36 152 Orconazole nitrate 94.75 1.47 Adrenalone -78.41 -0.85 154 Sulconazole nitrate 95.60 1.54 A-Peest -84.24 -1.00 155 Abikoviromycin -48.18 -0.42 Ferripyrinum -38.74 -0.33 157 Amidomycin 93.98 1.41 Styptol -77.51 -0.84 158 Aclacinomycin A 99.90 3.09 Iprazochrome -80.66 -0.90 159 Anemocin 2.44 0.02 Policresulen -16.33 -0.13 162 Antibiotic A25822M -11.00 -0.09 Oxamarin -53.35 -0.48 163 Antibiotic A-30641 36.71 0.31 Furosemide beta- -42.46 -0.37 diethylaminoethyl ester 164 Antibiotic AT-125 -92.87 -1.34 Pytamine hydrochloride -23.00 -0.19 165 Atibiotic SC-30532 99.95 3.41 Chlormetaminofenamide -97.51 -1.77 166 Antimycin A1 47.84 0.42 Metipamid -98.61 -2.01 167 Axenomycin B 89.68 1.18 Urea -99.59 -2.51 168 2-Benzyl -37.40 -0.32 Glycuril -98.31 -1.93 169 Caerulomycin 7.68 0.06 Melamine -97.91 -1.84 170 Cephemimycin -84.74 -1.01 Glycerol -98.66 -2.03 171 DI-2,4- 98.22 1.91 Acetazolamide -97.91 -1.84 diacetylfluoroglucylmethane 172 Enshumycin 93.70 1.39 Pamabron -99.19 -2.23 174 Ezomycin A2 -48.72 -0.43 Trometamol -99.20 -2.24 176 Laidlomycin 28.43 0.24 Oxaden -89.60 -1.18 177 LL-N313 -46.51 -0.41 Hydracarbazine -95.88 -1.56 179 Lunatoic acid A 83.18 0.97 Methazolamide -97.98 -1.86 181 Myxin 3C 89.97 1.19 Chlormerodrin -98.69 -2.03 182 Nanaomycin C 41.00 0.36 Theophylline-Merodrin -99.36 -2.33 184 2-n-Pentyl-4-quinolinol 16.57 0.14 Clofenamide -97.60 -1.79 185 Pimaricin 64.68 0.63 Chloraminophenamidum -97.80 -1.82 187 Polyoxin K -37.58 -0.32 Butazolamidum -96.51 -1.63 188 Purpuromycin 99.93 3.24 Ambuside -62.82 -0.60 189 Pyridindolol 15.50 0.13 Manna sugar -98.42 -1.96 191 Rhodirubin B 99.80 2.80 Bromothiazide -91.37 -1.26 192 Rimocidin 11.54 0.10 Chlorothiazide -91.41 -1.26 194 Trichodermin -55.00 -0.50 Sulclamide -87.34 -1.09 195 Trichostatin -60.11 -0.56 Carzenide -93.03 -1.35 196 Venturicidin B 48.77 0.43 Teobim -87.57 -1.10 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 198 Gentian Violet 18.59 0.15 Teofillina -91.52 -1.26 200 Biphenamine 36.69 0.31 Theobromine -93.34 -1.36 201 Bromosalicilchloranilide 87.11 1.09 Disulfamide -96.78 -1.67 203 Narazin 82.59 0.95 Siccamid -76.33 -0.81 206 Lanoconazole 87.26 1.09 Teclothiazide -92.72 -1.33 207 Loflucarban 84.37 1.00 Trichlormethiazide -85.82 -1.04 210 Cloconazole 94.23 1.43 Mateina -93.79 -1.39 212 Viridin 97.66 1.80 DS-1 -92.30 -1.30 214 Sertaconazole 98.94 2.13 Oradon -93.97 -1.41 217 Griseorixin 3.30 0.03 Propamin''soviet -99.22 -2.24 219 Myxin 89.97 1.19 Cystamine -99.61 -2.53 220 Magenta I 89.96 1.19 Amifostine -99.96 -3.51 222 Lucensomycin 75.42 0.80 WR 2823 -99.97 -3.56 223 Oligomycin A 67.27 0.66 Adeturon -99.99 -4.17 225 Terconazole 83.64 0.98 Geroquinol 2.32 0.02 226 Antibiotic SL 7810 80.49 0.90 Glicondamide 34.41 0.29 228 Chlorothricin 99.91 3.14 Glibornuride -23.88 -0.20 230 Ezomycin C1 60.31 0.57 Glipizide 48.79 0.43 231 Ezomycin C2 -11.09 -0.09 Glibutimine -9.87 -0.08 233 Pentamidine 12.75 0.11 Glibenclamide 76.90 0.83 235 37.06 0.32 Glicaramide 88.94 1.15 236 71.24 0.73 CGP 11112 11.18 0.09 237 74.52 0.78 Glimepiride -0.85 -0.01 238 89.70 1.18 Calcii mesoxalas -92.47 -1.31 240 98.99 2.14 Tonyol -96.24 -1.60 241 99.80 2.80 Tiforminhydrochloride -99.50 -2.42 243 98.37 1.95 Amformin -99.51 -2.44 244 99.67 2.60 CPSI -57.29 -0.53 246 99.56 2.48 Benfosformin -99.79 -2.79 247 99.92 3.17 Mebenformin -96.81 -1.67 249 99.46 2.40 Glyclopyramide -64.04 -0.61 250 99.84 2.89 Glyprothiazol -25.35 -0.21 252 99.33 2.31 Carbutamide -83.72 -0.98 253 99.96 3.50 Metasulfanilbutylcarbamide -82.03 -0.94 255 99.82 2.85 Butadiazamide 24.10 0.20 256 99.98 3.74 Glybuzole -5.25 -0.04 258 37.81 0.32 SPC-703 -51.47 -0.46 260 99.98 3.81 Chlorpentazide -60.36 -0.57 261 58.42 0.54 Glybuthiazol -19.62 -0.16 263 86.26 1.06 Thiazanol -75.58 -0.80 264 82.77 0.96 Tolbutamide -77.97 -0.85 265 97.98 1.86 Hypoglycin B -91.07 -1.24 267 98.40 1.96 Anticoman -99.75 -2.71 269 97.69 1.81 Glymidine sodium -8.78 -0.07 270 91.25 1.25 Clorexamide -33.38 -0.28 272 93.71 1.39 Glypinamide -57.46 -0.53 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 273 88.76 1.15 Clomoxir sodium -0.93 -0.01 276 93.01 1.35 Glycyclamide -55.36 -0.50 277 95.13 1.50 Thiohexamide -62.86 -0.60 279 99.49 2.42 Tolazamide -73.12 -0.75 280 99.12 2.20 Synthalin B -99.76 -2.72 282 99.57 2.50 Glyparamide -19.78 -0.16 283 98.99 2.15 Ag 307 -97.58 -1.78 284 98.37 1.95 Bromcholine -99.37 -2.33 286 99.36 2.33 Nitricholine perchlorate -99.67 -2.59 287 98.64 2.02 Disotat-Amp -99.45 -2.39 289 96.95 1.69 Abbott-31699 -69.43 -0.69 290 97.27 1.74 Diazoxide -40.82 -0.35 292 UHDBT 25.07 0.21 Guanabenz acetate -72.06 -0.74 293 87.78 1.11 Guanoxabenz hydrochloride -76.14 -0.81 295 92.15 1.30 Hydralazine -76.81 -0.82 296 92.99 1.35 Tiamenidine hydrochloride -84.86 -1.01 298 -57.03 -0.52 Alarmine -95.58 -1.54 299 90.78 1.23 Pildralazine -97.23 -1.73 301 94.75 1.47 Clonidine hydrochloride -52.30 -0.47 302 90.85 1.23 Guanfacine hydrochloride -69.93 -0.70 304 86.15 1.06 Olmidine -81.59 -0.93 306 90.42 1.21 Guanclofine -86.11 -1.05 307 94.76 1.47 Guanoclor sulfate -85.82 -1.04 308 94.82 1.47 Minoxidil -82.01 -0.94 310 RO-09-3656 99.33 2.31 Guanacline sulfate -99.24 -2.26 311 RO-09-4279 99.21 2.24 Hemedin -99.45 -2.39 312 96.86 1.68 Guanazodine sulfate -99.27 -2.27 314 97.73 1.81 Guanoctine hydrochloride -99.62 -2.54 315 98.88 2.10 Guanisoquine sulfate -83.91 -0.99 317 96.78 1.67 Tolonidine nitrate -71.20 -0.72 318 96.94 1.69 Nicopholine -75.36 -0.79 319 96.93 1.69 Barbismetylii iodidum -99.39 -2.35 321 96.43 1.63 Ganglefene hydrochloride -76.17 -0.81 322 95.82 1.56 Metadiphenii bromidum -9.90 -0.08 324 97.94 1.85 Quateron -87.25 -1.09 325 51.51 0.46 Pancuronium bromide -86.49 -1.06 326 55.95 0.51 Benperazini bromidum -90.18 -1.20 328 99.74 2.70 Trimethidinium methosulfate -99.64 -2.56 329 99.71 2.66 Plegarol -99.83 -2.86 331 99.72 2.67 Gaplegin -99.91 -3.12 332 99.69 2.63 Oxamethonium iodide -99.91 -3.12 334 99.70 2.64 Oxaditon -99.91 -3.13 336 99.95 3.34 Dimecolonium iodide -99.55 -2.47 337 99.94 3.30 Dicoline -97.47 -1.77 338 99.94 3.30 Fubrogonium iodide -85.85 -1.04 340 99.91 3.11 Chlorisondamine chloride -74.48 -0.78 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 341 99.91 3.12 Methyloxamethonium iodide -99.90 -3.06 342 99.91 3.12 Hexamethonium -99.90 -3.09 344 99.90 3.08 Tiamethonium iodide -99.91 -3.12 345 99.95 3.36 Imekhin -98.82 -2.08 347 Cryptolepine 88.97 1.15 Penhexamine -99.12 -2.20 348 92.50 1.32 Temechin -97.67 -1.80 349 93.61 1.38 Mecamylamine hydrochloride -98.02 -1.87 351 93.86 1.40 Tetrammonii iodidum -99.54 -2.46 352 95.90 1.57 Cyclocholine tosilate -99.45 -2.39 354 89.48 1.17 Methylene chloride -97.98 -1.86 355 82.70 0.96 Frigen 113 -89.85 -1.19 357 86.39 1.06 Halothane -95.45 -1.52 358 99.49 2.42 Norflurane -97.36 -1.75 360 95.79 1.56 Tribromethanol -96.32 -1.61 361 99.39 2.35 Ethylene -97.74 -1.81 362 90.88 1.23 Ethyl bromide -98.32 -1.93 364 99.66 2.59 Enflurane -97.43 -1.76 365 97.65 1.80 Isoflurane -96.85 -1.68 367 75.41 0.80 Dioxychlorane -97.49 -1.77 368 99.01 2.15 Halopropane -85.76 -1.04 370 84.88 1.02 Methoxyflurane -94.41 -1.44 371 88.67 1.14 Methioflurane -94.19 -1.42 372 99.06 2.18 Cyclopropane -97.77 -1.82 374 98.11 1.89 Sevoflurane -98.85 -2.09 375 96.43 1.63 Fluroxene -98.99 -2.14 376 95.86 1.57 Vinyl ether -95.39 -1.52 378 99.87 2.97 Neothyl -98.90 -2.10 379 98.97 2.14 Isopryl -99.17 -2.22 381 99.37 2.34 Benzylicum -82.71 -0.95 382 98.70 2.04 Saligenol -80.72 -0.91 384 98.91 2.12 Subcutin -80.98 -0.91 385 98.43 1.96 Anaesthaminol -78.56 -0.86 386 98.77 2.06 Novasil -87.89 -1.11 388 40.70 0.35 Acidum isobutiacilicum -95.60 -1.54 389 63.46 0.61 Tireobutil -80.33 -0.90 391 74.45 0.78 Menthol -97.89 -1.84 392 72.87 0.75 Clormecaine hydrochloride -83.03 -0.96 393 72.23 0.74 Butamben -74.18 -0.77 395 67.62 0.67 Anatiroidol -99.35 -2.32 396 58.10 0.54 Basedol -96.12 -1.59 398 -32.19 -0.27 Mercaptothiazoline -97.35 -1.75 400 -16.19 -0.13 Iodothiouracil -81.62 -0.93 401 -35.80 -0.30 Bathyran -95.48 -1.53 403 -69.16 -0.69 Thiamazole -96.68 -1.65 404 -40.35 -0.35 Aminomethiazole bitartrate -95.94 -1.57 405 -78.27 -0.85 Thiamazol methyl iodide -98.56 -2.00 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 407 -73.26 -0.76 Basthioryl -99.33 -2.31 408 -80.75 -0.91 Mipimazole -98.36 -1.94 410 61.12 0.58 Carbimazole -95.39 -1.52 411 94.22 1.43 Bijodtyrosin -64.57 -0.62 412 96.85 1.68 Beta-Dijodtyrosin -63.76 -0.61 414 98.29 1.93 Fluorotyrosinum -79.51 -0.88 415 98.14 1.90 Diobutil -13.01 -0.10 417 96.54 1.64 Thiophenobarbital -41.61 -0.36 418 96.60 1.65 Dimaval -98.73 -2.05 420 96.88 1.68 Allantovanamide -95.71 -1.55 421 98.31 1.94 Orotric -94.96 -1.48 423 94.41 1.44 Quisqua lamine -96.84 -1.67 424 96.82 1.67 Isocalcio''Erba'' -97.30 -1.74 426 96.00 1.58 Treonin fosfatum -99.94 -3.32 435 62.40 0.60 Alloxanthine -80.35 -0.90 436 RO-09-4609 41.91 0.36 Mecytosine -92.72 -1.33 438 90.94 1.24 Acustasin -98.57 -2.00 439 76.08 0.81 Auxinutril -99.09 -2.18 441 -29.53 -0.25 Gaboxadol -87.79 -1.11 442 40.85 0.35 Gluronsan -86.74 -1.07 444 33.03 0.28 W 3580 B -94.62 -1.45 445 98.74 2.05 Didym levulinate -96.61 -1.65 447 71.32 0.73 Tilsuprost -80.12 -0.89 449 38.36 0.33 Prolame -47.38 -0.42 450 46.46 0.41 Stenopril -3.21 -0.02 452 47.56 0.42 Pectol 2.44 0.02 453 62.86 0.60 Cinepazic acid -81.01 -0.91 454 83.49 0.98 Nitrous ether -97.93 -1.85 456 FR901469 97.79 1.82 Clonitrate -96.94 -1.69 457 98.08 1.88 Nitroglycerin -99.04 -2.16 459 97.77 1.82 Eritrityl tetranitrate -99.35 -2.32 460 97.28 1.74 Pentrinitrol -99.49 -2.42 462 97.71 1.81 Amyl nitrite -98.38 -1.95 463 98.31 1.93 Nitrosorbide -97.23 -1.73 464 98.04 1.87 Nitromannitol -99.70 -2.64 466 97.97 1.86 Isosorbide mononitrate -95.28 -1.51 467 98.97 2.13 Propatyl nitrate -99.55 -2.47 469 -50.34 -0.45 Methylis nicotinas -84.54 -1.00 470 Pseudomicin B 89.35 1.17 Nitral -98.97 -2.13 472 87.87 1.11 Vasactin -99.49 -2.42 473 90.36 1.21 Nicorandil -91.48 -1.26 474 91.07 1.24 Nitronal -98.40 -1.95 476 92.46 1.32 Ampecyclal -99.42 -2.36 477 95.70 1.55 Sympatektoman-N -99.70 -2.64 478 90.12 1.20 Dan Shen-Su -81.11 -0.91 479 68.18 0.68 Nicodan percuton -70.52 -0.71 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 481 91.26 1.25 Molsidomine -91.28 -1.25 482 99.51 2.44 Desferroxamine -91.50 -1.26 484 SCH 5659 87.20 1.09 Axisonitrile -17.10 -0.14 485 A 192 411 99.99 4.03 Hisoclinotoxin A -58.47 -0.54 487 1-(3,4,5-trimethoxyphenyl)- -74.37 -0.78 Cycloleucine -95.98 -1.57 2-nitro ethylene 488 A 175800 100.00 4.85 Cloguanamil -73.12 -0.75 489 UR-9,825 97.56 1.78 Cilional -49.75 -0.44 491 Sordarin 53.91 0.49 Supazine -95.86 -1.56 492 GM 193663 72.33 0.74 Antimony sodium tioglycollate -94.44 -1.44 493 GM 237354 79.78 0.89 Dichorus -98.51 -1.98 495 97.96 1.86 Metriponate -99.53 -2.45 496 98.12 1.89 Safersan -98.58 -2.00 497 98.87 2.10 Actractil -80.72 -0.91 499 98.89 2.11 Fospirate -86.23 -1.05 500 99.30 2.30 Certuna -93.01 -1.34 502 99.58 2.50 Metilarecaidine -95.87 -1.56 503 99.39 2.35 Punicine -97.02 -1.70 505 99.50 2.43 Antienite -43.47 -0.38 506 99.44 2.38 lobendazole -82.69 -0.95 508 Benztropine mesylate 77.88 0.85 Bromotimol -53.86 -0.49 509 Fenticonazole 99.60 2.53 Famopos -99.03 -2.16 510 Vinclozolin 57.11 0.53 Ascaridole -92.00 -1.29 512 Lombazole 99.29 2.29 Antazonite -56.42 -0.52 513 2-Methyl-4,5- 90.64 1.22 Pyrantel tartrate -75.59 -0.80 diphenyloxazole 514 B-naphthyl caproate 39.15 0.34 Vincofos -97.58 -1.78 516 90.37 1.21 Tioxidazole -65.11 -0.63 517 94.13 1.42 Albendazole -71.84 -0.73 519 99.92 3.20 Antiolimine -93.12 -1.35 520 99.92 3.16 Morantel tartrate -78.21 -0.85 521 99.98 3.80 Crufomate -96.61 -1.65 523 100.00 4.64 Pexantel -95.52 -1.53 524 99.92 3.19 Bifemelane Hidrochloride -23.19 -0.19 525 99.99 4.06 Pizotifen 51.41 0.46 527 99.91 3.12 Binedaline hidrochloride -83.11 -0.96 528 99.92 3.19 Prasterone 14.77 0.12 529 99.99 3.92 Carnidazole -94.61 -1.45 531 99.99 4.23 Dimetridazole -97.96 -1.85 532 100.00 5.59 Furazolidone -67.95 -0.67 533 99.96 3.47 Hidroxistilbamidine 54.55 0.50 535 100.00 5.55 Ipronidazole -91.84 -1.28 536 99.96 3.50 N methylglucamine -99.09 -2.18 537 99.88 3.00 Nihidrazone -82.37 -0.95 539 SYN-2836 98.40 1.96 Nithiazide -94.38 -1.44 540 SYN-2869 53.39 0.48 Secnidazole -87.67 -1.10 542 SYN-2921 74.81 0.79 Acertasone -96.85 -1.67 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 543 85.59 1.04 Stilbamine 45.78 0.40 544 82.43 0.95 Glycobiazol -99.01 -2.15 546 95.38 1.52 Arstinol -79.08 -0.87 547 76.96 0.83 Antimoniato de meglumina -99.09 -2.18 548 76.50 0.82 Nitrofural -93.34 -1.36 550 68.38 0.68 Nitromide -72.59 -0.74 551 70.03 0.71 Folcodina -62.83 -0.60 552 69.85 0.70 Petidina -82.63 -0.95 554 42.71 0.37 Tilidina -62.61 -0.59 555 76.57 0.82 Bextrometorfano -43.37 -0.37 557 26.14 0.22 Alylprodine -44.11 -0.38 558 86.59 1.07 Amiphenazole -58.81 -0.55 559 90.95 1.24 Cyclazocine -25.99 -0.21 561 59.15 0.55 Dezocine -43.83 -0.38 563 73.03 0.76 Dimethylthiambutane -40.80 -0.35 565 75.30 0.80 Butorfanol 16.96 0.14 568 56.98 0.53 Hydroxypethidine -78.84 -0.86 569 59.27 0.55 Levallorphan 15.86 0.13 570 60.05 0.56 Levorphanol -35.49 -0.30 572 88.09 1.12 Gobad -98.15 -1.89 573 R 126638 98.80 2.07 Tenalidine tartrate -87.52 -1.10 575 LY303336 100.00 4.93 Antallan -87.35 -1.09 576 Pneumocandin L-743,872 90.45 1.22 Dioxoprometazine hydrocloride 60.60 0.57 580 PNU271965 74.00 0.77 Fenyltoloxamine -13.02 -0.10 581 GW 479821 79.10 0.87 Difenilhidramine hidrocloride -19.36 -0.16 583 GW 570009 64.48 0.62 Cycliramine maleate -49.29 -0.44 584 GW 587270 59.48 0.56 Clorfenoxamine hydrocloride 13.36 0.11 586 76.53 0.82 meflopenhidramine hydrocloride 9.31 0.08 587 67.58 0.67 Medrylamine -38.27 -0.33 588 SDZ 87-469 52.64 0.48 Metildipenhidramine -19.57 -0.16 590 59.15 0.55 Ametobenzepine 18.23 0.15 591 75.30 0.80 Closiramine aceturate -20.45 -0.17 594 49.19 0.44 Tolpropamine hydrocloride -20.27 -0.17 595 48.54 0.43 Histamithizine 93.65 1.39 597 68.57 0.68 Homoclorciclicine 17.02 0.14 598 68.41 0.68 Bamipine 12.49 0.10 599 65.81 0.64 Trastomin -98.90 -2.11 601 68.48 0.68 Borimamide -99.48 -2.41 602 59.27 0.55 Bromnitrofenidol -61.53 -0.58 603 60.05 0.56 Nigrifactin -75.39 -0.79 605 30.65 0.26 Perastine hydrocloride 35.23 0.30 606 33.12 0.28 Trazitiline -46.65 -0.41 608 53.55 0.49 Acidum etidronicum -99.98 -3.76 609 71.51 0.73 Nibet -99.61 -2.53 611 82.75 0.96 Oxiniacic acid -74.03 -0.77 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 612 83.37 0.98 Acipimox -81.98 -0.94 614 83.37 0.98 Nicomethanol -86.21 -1.05 615 90.13 1.20 Meglutol -97.90 -1.84 617 88.34 1.13 MTTA -93.39 -1.37 618 92.79 1.33 Acide tizoprolique -84.71 -1.01 620 Echinocandin B 99.28 2.28 Choline glycerophosphate -99.82 -2.85 621 Pneumocandin B0 95.35 1.52 Natrii fenbutyras -82.26 -0.94 623 Nikkomycin 35.88 0.31 Penferon -74.62 -0.78 624 99.97 3.54 Acidum sultosilicum 26.96 0.23 626 99.96 3.50 Normo-Level -96.48 -1.63 627 UR-9751 92.44 1.31 Gemcadiol -99.08 -2.18 629 SS750 32.42 0.27 Pimetine hydrochloride -92.37 -1.31 630 ER-30346 99.29 2.29 Dicarbine -75.97 -0.81 632 T-8581 0.71 0.01 Cintramide -87.46 -1.10 633 84.41 1.00 Triapride -94.60 -1.45 635 54.19 0.49 Rolipram -49.65 -0.44 636 84.94 1.02 Azabuperone -31.85 -0.27 638 73.24 0.76 Flumezapine 25.93 0.22 639 53.95 0.49 Flutizenal -79.77 -0.88 641 72.00 0.74 Etacepride -50.37 -0.45 642 54.04 0.49 Clocapramine -75.94 -0.81 644 75.62 0.80 Oxaflumazine disuccinate -76.82 -0.82 645 97.23 1.73 Tricloroetene -89.39 -1.17 647 83.17 0.97 Dimetilsulfoxide -99.50 -2.43 648 74.91 0.79 1-Pirazolecarboxamidine -97.18 -1.72 650 85.77 1.04 3-amino-4-hidroxibutanoico acid -98.82 -2.08 651 76.25 0.81 Carbamimidotioic acid -97.58 -1.78 654 70.43 0.71 Pirocatecol-3,5 disulfonic acid -95.29 -1.51 655 54.19 0.49 1H(piridotiazin-one) -69.88 -0.70 657 84.72 1.01 tiosalicilic acid -71.41 -0.72 658 53.88 0.49 5-sulfonalicylic acid -85.55 -1.03 660 97.31 1.74 2 metoxynitrofenol -78.23 -0.85 661 33.76 0.29 5-amino-1-fenil-1H tetrazole -81.77 -0.93 663 50.69 0.45 Salicilic acid dihidrogen fosfate -99.08 -2.18 664 54.72 0.50 1-fenilsemicarbazide -96.48 -1.63 666 56.17 0.52 N,N,2-trimetil-1,3-dioxalan-4- -98.67 -2.03 ylmetilamine 667 46.40 0.41 2,2,2 tricloro-4- -52.86 -0.48 hidroxyacetanilide 669 29.77 0.25 Acetanilide -83.93 -0.99 670 46.19 0.41 3-hidroxyacetanilide -80.77 -0.91 671 28.12 0.24 N-fenil acetidrazine -89.91 -1.19 673 27.55 0.23 O-acetil-5-bromosalicylic acid -46.81 -0.41 676 49.04 0.44 O-acetyl-3-iodosalicylic acid -47.60 -0.42 677 52.64 0.48 8-hidroxy-7-quinoline sulfonic -50.39 -0.45 acid 679 72.02 0.74 O-Carbamoylpenoxi acetic acid -82.47 -0.95 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 680 19.71 0.16 N-metil acetanilide -88.53 -1.13 682 55.45 0.51 2-etoxybenzamide -79.42 -0.88 683 16.82 0.14 p-metoxyacetanilide -88.38 -1.13 685 32.93 0.28 4-hidroxipropionalilide -71.72 -0.73 686 36.71 0.31 p-Etoxyanilinometane sulfonic -97.34 -1.75 acid 687 21.13 0.18 4,5,6,7-tetrahidro-2-metil-3- -94.01 -1.41 (metilamino)-2H-indazole 689 93.91 1.40 2-isopropil-4-pentenoyl urea -97.89 -1.84 690 52.31 0.47 2,3 dihydro-9H- -8.71 -0.07 isoxazolo(3,2b)quinazolin-9-one 693 25.45 0.21 6,7dihydroxi-4-metil coumarin -96.67 -1.65 bis(hidrogen sulfate) 694 16.30 0.14 Guanazole -99.79 -2.79 695 47.80 0.42 Hadacidin -98.09 -1.88 698 99.44 2.38 Fluoxyplin -83.56 -0.98 700 99.43 2.38 Azaguanine -88.15 -1.12 701 98.79 2.07 Norgamem -97.44 -1.76 702 98.76 2.06 Lost -97.68 -1.80 703 98.74 2.05 Cystogon -98.88 -2.10 705 98.75 2.06 Mitoguazone -99.75 -2.71 706 98.02 1.87 Pyrimazid -98.38 -1.95 707 97.69 1.81 Tetramin -97.46 -1.76 710 98.50 1.98 Mitobronitol -95.17 -1.50 711 98.84 2.09 Trimelaminum -98.65 -2.02 713 76.41 0.82 DONU -89.65 -1.18 714 76.01 0.81 Dinitolmide -66.90 -0.65 715 71.58 0.73 Etimidin -64.21 -0.62 717 81.81 0.94 Imifos -98.39 -1.95 718 74.42 0.78 Spiroplatin -99.16 -2.22 719 70.20 0.71 Tegafun -67.09 -0.66 722 64.32 0.62 Azapicyl -82.63 -0.95 723 67.11 0.66 Basidalin -74.92 -0.79 725 CS-758 99.59 2.51 Imidazol mustan -92.34 -1.31 726 GW471552 39.51 0.34 Azatepa -98.38 -1.95 727 GW471558 34.34 0.29 DMDAI -99.34 -2.32 728 GW211676 77.21 0.83 Ida -58.47 -0.54 731 GW 160575 83.73 0.98 Asperlin -68.80 -0.68 732 GW191519 72.38 0.74 Novembitol -88.92 -1.15 734 99.90 3.07 Nifuron -59.81 -0.56 735 99.93 3.22 Benzotef -88.51 -1.13 736 99.91 3.13 Razoxan -77.11 -0.83 738 99.99 4.12 Dihydroxyacetone -97.36 -1.75 739 99.86 2.93 Acesulfame -97.92 -1.85 741 98.02 1.87 Xylose -97.17 -1.72 742 98.81 2.08 Cyclamic acid -98.68 -2.03 745 99.26 2.27 Melizame -72.93 -0.75

Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 746 99.30 2.30 Douxan -81.54 -0.93 747 99.56 2.48 Phenetylurea -94.62 -1.45 749 99.41 2.36 Ultrasweet -79.05 -0.87 750 98.25 1.92 Isomalt -95.37 -1.52 753 99.84 2.90 Aspartame -75.87 -0.80 754 83.92 0.99 Sigetin -34.67 -0.29 756 88.81 1.15 Estradiol 3.71 0.03 757 84.28 1.00 Norclostebol 5.31 0.04 759 99.98 3.84 Nandrolone -33.35 -0.28 760 30.47 0.26 Nandrolone sulfate sodium -63.11 -0.60 762 74.33 0.78 Mecysteine -97.99 -1.86 763 11.64 0.10 Tuaminoheptane -99.37 -2.33 766 99.98 3.65 Tyrosam -88.24 -1.12 767 99.94 3.26 ASL-7003 -67.37 -0.66 768 73.45 0.76 Solution A 40 -80.62 -0.90 770 59.24 0.55 Methophedrinum -87.39 -1.09 771 79.71 0.89 Proxamine -78.93 -0.87 772 81.42 0.93 Formetamate -94.16 -1.42 775 99.97 3.55 Indanazoline hydrochloride -70.90 -0.72 776 92.99 1.35 Xylazine -71.99 -0.73 778 96.09 1.59 Tetryzoline hydrochloride -60.12 -0.56 779 97.06 1.71 Cirazoline -45.98 -0.40 780 99.53 2.45 Fenoxazoline -69.55 -0.69 782 96.15 1.60 Phedrazine -89.53 -1.17 783 97.15 1.72 Tefazoline nitrate -70.31 -0.71 784 91.05 1.24 Tymazoline hydrochloride -69.00 -0.69 786 95.78 1.56 Isopropylmethoxamine -92.36 -1.31 788 46.44 0.41 Xylometazoline hydrochloride -79.53 -0.88 789 49.42 0.44 Oxymetazoline hydrochloride -72.43 -0.74 792 55.56 0.51 Racefemine 0.51 0.01 794 26.84 0.22 Isomylamine -95.10 -1.49 795 24.12 0.20 Hexatolin -98.80 -2.07 796 23.35 0.19 Cypentil -98.69 -2.04 798 49.44 0.44 Chlorzoxazone -47.72 -0.42 799 69.81 0.70 Dimebamate -99.28 -2.28 800 95.73 1.55 Emylcamate -98.94 -2.12 803 86.35 1.06 DEP -99.09 -2.18 804 76.98 0.83 Cresotamide -77.15 -0.83 806 77.39 0.84 Tizanidine hydrochloride -68.57 -0.68 807 76.02 0.81 Styramate -94.06 -1.41 808 76.84 0.83 Meprobamate -99.31 -2.30 810 98.19 1.91 Phenprobamate -99.88 -3.02 811 99.41 2.36 Betaquil -93.74 -1.39 812 43.85 0.38 Mephenesin -89.31 -1.16 814 69.49 0.70 Glyketal -97.06 -1.70 815 80.57 0.91 Promoxolane -97.21 -1.73

Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 818 74.51 0.78 Mephenesin carbamate -90.92 -1.23 819 77.64 0.84 Methocarbamol -92.06 -1.29 820 91.89 1.28 Murexine -96.69 -1.66 822 77.81 0.85 Tartrate -90.82 -1.23 823 95.75 1.56 Strychnocarpine -23.22 -0.19 824 87.59 1.10 Fenyripol hydrochloride -26.99 -0.22 826 57.19 0.53 AHR-2666 -60.73 -0.57 827 38.63 0.33 Luvatren -90.14 -1.20 830 64.20 0.62 Lorbamate -97.31 -1.74 831 68.71 0.69 Fenyramidol hydrochloride -7.78 -0.06 832 70.85 0.72 Tybamate -98.36 -1.94 834 83.99 0.99 Acetylcholine -99.57 -2.49 835 78.43 0.86 Carmecolina cloruro -99.81 -2.83 836 65.22 0.63 Furtrethonium iodide -97.53 -1.77 838 86.71 1.07 Dithiophos -99.84 -2.89 839 79.17 0.87 Ezerina -92.84 -1.33 840 94.77 1.47 Pyrophos -99.87 -2.98 842 81.95 0.94 Tetrastigmine -99.90 -3.06 843 82.03 0.94 Pyridostigmine bromide -94.09 -1.41 844 81.53 0.93 Eseridine -93.79 -1.39 846 89.25 1.16 TV 399 11.31 0.09 847 89.43 1.17 Alifedrine hydrochloride -52.07 -0.47 848 80.31 0.90 Oxyphenudrine 22.69 0.19 850 45.96 0.40 Isalon Diwag -95.91 -1.57 851 85.97 1.05 Etilefrine pivalate -72.03 -0.74 854 90.44 1.22 SY 28 -31.12 -0.26 855 79.36 0.88 Pivenfrine -77.38 -0.83 856 68.34 0.68 Bamethan sulfate -88.06 -1.12 858 77.79 0.85 Etafedrine hydrochloride -92.59 -1.32 859 77.77 0.84 Varon -95.30 -1.51 860 65.79 0.64 Dimetofrine hydrochloride -93.65 -1.38 862 69.83 0.70 Isoprenaline -85.45 -1.03 863 71.68 0.73 Orciprenaline sulfate -83.34 -0.97 864 82.34 0.95 Isofenefrine -87.43 -1.09 866 89.74 1.19 Methoxyphenamine -93.91 -1.40 hydrochloride 867 79.89 0.89 Mephentermine -92.20 -1.30 870 94.39 1.44 Clorprenaline hydrochloride -80.66 -0.90 871 88.58 1.14 Dioxethedrin -86.13 -1.05 872 79.89 0.89 Phenylethanolamine -91.57 -1.26 874 88.92 1.15 Norfefrine -88.93 -1.15 875 88.79 1.15 Octopamine -89.40 -1.17 876 78.06 0.85 Norepinephrine -87.09 -1.08 878 77.95 0.85 Oxidopamine -81.13 -0.92 879 87.38 1.10 Octodrine -99.41 -2.36 880 93.04 1.35 Pacamine -99.50 -2.43 883 73.81 0.77 Adrenaline borate -95.48 -1.53 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 884 85.07 1.02 Amfetamine -89.30 -1.16 886 69.24 0.69 Norephedrine -90.13 -1.20 887 73.47 0.76 Cathine -90.13 -1.20 888 75.96 0.81 Hydroxyamfetamine -87.06 -1.08 890 79.52 0.88 Metaraminol -87.06 -1.08 892 88.08 1.12 Phenylephrine -91.11 -1.24 893 73.21 0.76 Synephrine -91.56 -1.26 895 95.61 1.54 Deoxyadrenaline -89.68 -1.18 896 71.45 0.73 Ephinephrine -89.66 -1.18 897 95.55 1.54 Isometheptene -99.17 -2.22 900 97.48 1.77 Cyclopentamine -99.06 -2.17 901 67.48 0.67 Homorenon -69.55 -0.69 903 78.54 0.86 Metamfetamine -92.43 -1.31 904 87.76 1.11 Pholedrine sulfate -90.84 -1.23 905 53.18 0.48 Ordenina -92.50 -1.31 907 63.68 0.61 Oxyephedrine -90.88 -1.23 908 85.43 1.03 Dioxifedrine -88.82 -1.14 909 83.85 0.99 Methyladrenaline -90.80 -1.23 911 95.50 1.53 Metanephrine -93.15 -1.35 912 72.43 0.75 Para-Aminoephedrine -94.14 -1.42 915 41.79 0.36 AMT -59.97 -0.56 916 64.09 0.62 Dichlorisoprenaline -65.06 -0.63 917 61.79 0.59 Phenoxybenzamine 7.19 0.06 hydrochloride 919 66.24 0.65 Dilevalol hydrochloride 11.56 0.10 920 65.56 0.64 Pipratecol -0.67 0.00 923 98.75 2.06 Buphenine hydrochloride 9.66 0.08 924 98.58 2.00 Ftorin -9.63 -0.08 925 97.80 1.83 Dinoprost -90.05 -1.19 927 98.58 2.01 Suloctidil -90.57 -1.22 928 97.50 1.77 Prostaglandin F1alpha -92.27 -1.30 929 97.48 1.77 Nimedipine -17.17 -0.14 931 98.38 1.95 Cinepazide maleate -56.08 -0.51 932 98.61 2.01 Ancarolol 0.00 0.00 933 97.94 1.85 Amusulalol hydrochloride -55.32 -0.50 936 98.40 1.96 K 4423 -59.97 -0.56 937 96.39 1.62 Exaprolol hydrochloride -77.37 -0.83 939 97.59 1.79 Penbutolol sulfate -78.23 -0.85 940 97.63 1.80 Betaxolol -85.64 -1.04 941 99.58 2.50 Bufetolol hydrochloride -77.84 -0.84 943 99.72 2.66 Bisoprolol fumarate -94.07 -1.41 945 99.20 2.24 Pafenolol -96.15 -1.59 947 98.62 2.02 Isoxaprolol -17.99 -0.15 948 99.01 2.15 Carpindolol -6.20 -0.05 949 99.88 3.00 Nafetolol -48.46 -0.43 952 99.93 3.24 D 2343-HCl -7.08 -0.06 953 97.19 1.73 Bevantolol hydrochloride -44.94 -0.39 Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 955 94.89 1.48 ROM-203 -42.41 -0.37 956 53.73 0.49 Cromipranol -79.47 -0.88 957 89.70 1.18 Talinolol -82.94 -0.96 959 54.13 0.49 Pirepolol -69.77 -0.70 960 64.16 0.62 Flusoxolol 2.55 0.02 961 62.61 0.60 Butopamine 14.19 0.12 963 47.13 0.42 Dobutamine hydrochloride 20.23 0.17 964 65.85 0.64 Carbazeran -48.88 -0.43 966 47.71 0.42 Neo-Coronaril 3.60 0.03 967 55.94 0.51 Cassaine -58.07 -0.54 969 28.72 0.24 Cassaidine -82.77 -0.96 970 Camptothecin 97.71 1.81 Niludipine 41.83 0.36 972 Trifolin 98.61 2.01 Erythrophlamine -52.14 -0.47 974 72.29 0.74 Stevaledil -87.96 -1.11 976 72.47 0.75 4'-dinitrate 6.59 0.06 977 19.44 0.16 Corchoroside A 56.00 0.52 979 84.84 1.02 Ramnodigin 32.75 0.28 980 93.48 1.38 Covallatoxal 32.85 0.28 982 91.64 1.27 Coumingine -39.17 -0.33 984 94.47 1.45 Strospeside 41.72 0.36 985 84.94 1.02 Piperonyl Butoxide -78.60 -0.86 988 50.63 0.45 Tioctilate -63.53 -0.61 989 76.27 0.81 Thanite -78.48 -0.86 990 64.72 0.63 Iodofenphos -80.38 -0.90 991 50.79 0.46 Asame -99.34 -2.31 993 64.85 0.63 PR-H 286 BS -96.04 -1.58 994 94.61 1.46 Ovalicin -52.93 -0.48 995 95.27 1.51 Arphamenine A -85.70 -1.04 997 97.38 1.75 Ethydine -83.20 -0.97 998 96.71 1.66 Lipothiamine pyrophosphate -99.96 -3.43 1000 97.58 1.79 Orazamide -96.95 -1.69 1001 93.92 1.41 Xanthine -91.36 -1.25 1002 94.66 1.46 Tioliacic -96.33 -1.61 1004 96.69 1.66 Tiopronin -96.71 -1.66 1005 96.95 1.69 Nicoxamat -89.08 -1.15 1007 94.76 1.47 Citiolone -94.13 -1.42 1008 94.80 1.47 Acidum metioformicum -98.52 -1.98 1010 97.39 1.76 Orotonsan S -94.35 -1.43 1011 97.05 1.71 Magnesii metioglicas -98.27 -1.92 1024 -17.42 -0.14 Ethyl glutamate -97.63 -1.79 1025 Echinocandin C 98.40 1.96 Thioctamide -97.19 -1.72 1028 Cilofungin 99.62 2.54 Acidum methenoxycinnamicum -52.92 -0.48 1029 99.98 3.65 Beta-sitosterol -72.14 -0.74 1031 100.00 5.11 Alibendol -67.88 -0.67 1032 L-733,560 91.49 1.26 Ambucetamide -91.51 -1.26 1033 L-731,373 92.72 1.33 Apoatropine -4.49 -0.03

Table SM2. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 1035 L-687,781 99.74 2.69 Bietamiverine -76.89 -0.82 1036 BU-4794F 99.73 2.68 Butaverine -67.30 -0.66 1039 Polyoxin D -60.09 -0.56 Cinnamedrine 20.76 0.17 1040 Nikkomycin Z 48.30 0.43 Cyclonium iodide -53.24 -0.48 1041 Nikkomycin J 70.21 0.71 Diponium Bromide -95.12 -1.49 1043 Pradimicin A 99.98 3.80 Drofenine -62.58 -0.59 1044 Pradimicin B 100.00 9.16 Feclomine -93.31 -1.36 1045 Pradimicin C 99.99 3.90 Fenalamide -84.88 -1.01 1048 Pradimicin FA-1 99.98 3.76 Flopropione -36.38 -0.31 1049 Pradimicin L 99.98 3.83 Hydramitrazine -90.82 -1.23 1051 Pradimicin O 99.93 3.25 Phenamacide hydrochloride -76.54 -0.82 1052 Pradimicin P 99.96 3.42 Pinaverium -76.37 -0.81 1053 Pradimicin Q 99.97 3.54 Fluopsin C -98.71 -2.04 1055 Rustmicin -44.15 -0.38 Mefuralazine -51.59 -0.46 1056 Corynecandin 95.92 1.57 Fludalanine -98.05 -1.87 1059 99.99 4.12 Cycloserine -97.05 -1.70 1060 Arthrichitin 95.68 1.55 Cryptargol -98.10 -1.88 1061 Galbonolide B -32.71 -0.27 Arsylen -99.85 -2.91 1063 Polyoxins A -18.87 -0.15 Bromamphenicol -61.60 -0.58 1064 Polyoxins F 10.07 0.08 Fosfomycin -99.52 -2.45 1066 Polyoxins K -24.38 -0.20 Emimycin -90.46 -1.21 1067 Nikkomycins Z 28.13 0.24 Enheptin-P -91.94 -1.28 1068 Nikkomycins J 77.08 0.83 Fosmidomycin sodium -99.87 -2.96 1070 Nikkomycins Kz 15.32 0.13 Protoanemonin -80.25 -0.90 1071 Nikkomycins Oz 23.59 0.20 Contramine 'B -98.80 -2.07 1072 Nikkomycins Qz 70.77 0.72 Alafosfalin -99.73 -2.67 1075 Nikkomycins I 82.99 0.97 Bi-Domus -80.58 -0.90 1076 Nikkomycins Bx 46.44 0.41 Fluoramphenicol -76.63 -0.82 1078 Nikkomycins Ox 38.50 0.33 Selectan-neutral -81.49 -0.92 1079 Nikkomycins Qx 78.10 0.85 F-8 -88.30 -1.13 1080 Nikkomycins Px 35.27 0.30 Iodosil-Tabl -89.98 -1.19 1082 Caspofungin 89.56 1.18 Zinc sulfanilate -91.31 -1.25 1083 Anidulafungin 100.00 4.95 Furaguanidine -93.48 -1.37 1085 FR901379 91.83 1.28 Protoxyl -98.48 -1.97 1086 Posaconazole 99.78 2.76 Sulfanilamide -94.57 -1.45 Docitrol -95.25 -1.51 Parabortine -76.85 -0.82 aThe structures of these compounds is also given as Supporting Information. bResults of the classification: P %=[P(Active)-(Inactive)]x100. cScores obtained using the canonical analysis.

Table SM3. Results of the Classification in the Test Set Using the Eq. 2. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 2 Magnolol 67.49 -0.69 3-Episiostatin B -97.88 1.90 5 A 32390 A 7.41 -0.06 Mizoribine -91.87 1.32 8 Butoconazole 85.75 -1.08 C3-DHCeA -34.84 0.30 11 Chlordimorine 49.36 -0.46 2- chloroNpcA -43.60 0.39 14 Zoficonazole 86.49 -1.10 ZDPFA -51.33 0.47 18 Natifine 92.26 -1.35 Ribavirin -95.82 1.61 19 Dietifen citrate 61.75 -0.61 LK-274 -98.30 1.99 22 Clotrimazole 98.71 -2.11 Ethoxene -97.76 1.88 24 Bifonazole 98.22 -1.98 AIDU -91.88 1.32 25 Siccanin 61.77 -0.61 SKF-23880 A -98.22 1.97 28 Tubulozole 90.61 -1.26 BVDU -82.76 0.99 33 Ketoconazole 96.68 -1.71 Arildone 5.17 -0.05 38 Natamycin 55.39 -0.52 Aphidicolin -64.48 0.64 41 Tetramycin 39.28 -0.35 DANA -93.43 1.42 42 Filipin -1.21 0.01 Brometenamine -98.98 2.21 43 Pentamycin -2.88 0.02 Triclofos -99.59 2.59 46 Dermostatin A 58.70 -0.57 Etiron -99.10 2.26 48 Deditonium bromide 96.22 -1.66 Vernelan -98.59 2.07 52 Nystatin 71.67 -0.76 Alcabrol -97.84 1.89 53 Lycopersicin 74.97 -0.82 Nitroinosite -99.72 2.75 55 Tendomycin 97.71 -1.87 Bason -93.36 1.41 57 Couroupitine A 66.32 -0.67 Baldrianol -98.57 2.07 60 Alteconazole 90.82 -1.27 Aponal -98.53 2.05 64 99.91 -3.25 Ethchlorvynol -90.32 1.25 69 Aminofosfon -99.60 2.60 Aminoglutethimide -57.51 0.55 75 Mercufenol chloride -87.64 1.14 Zonisamide -90.02 1.23 79 Tioxolone -72.36 0.77 LU 2443 -49.67 0.46 83 Trimorfamid -98.20 1.97 Tetharbital -89.52 1.21 86 Clotioxone -56.87 0.54 Brofoxine -63.79 0.63 92 Chlorophenesin -83.90 1.02 Sultiame -94.70 1.51 93 Pyrrolnitrin -16.76 0.14 Cinromide -56.11 0.53 95 Dipyrithione 38.37 -0.34 Pheneturide -78.78 0.89 99 Chloramphenicone -50.98 0.47 NSD 3004 -73.34 0.78 103 Capillin 50.10 -0.46 Mesuximide -23.56 0.20 106 Carboxin -49.58 0.45 Metetoin -42.88 0.38 110 Anabial 43.21 -0.39 Mephenytoin -42.85 0.38 113 Dichascum 31.38 -0.27 Hexetal -91.99 1.33 117 Salicylanilide 1.89 -0.02 Ferro-Drops -98.51 2.05 122 Murrayamine 45.99 -0.42 Orotonsan Fe -95.31 1.56 125 Triadimefon 10.83 -0.09 Cobalti besilas -94.36 1.48 128 Wyerone 56.37 -0.54 Sodium dipantoylferrate -98.00 1.92 131 Sinefungin -73.28 0.78 Calcium Sodium ferriclate -100.00 6.42 134 Proclonol 64.01 -0.64 Diciferron 3.33 -0.03 139 Pisatin 88.56 -1.18 Cobaltin Forte -97.94 1.91 142 Griseofulvin 83.03 -1.00 Ferrotrenine -97.34 1.80 148 Oxiconazole nitrate 93.54 -1.43 Bibrofenum -76.10 0.84 151 Chlorflavonin 94.63 -1.51 Etamsylate -95.70 1.60 Table SM3. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 153 Econazole nitrate 86.11 -1.09 Carbazochrome sodium sulfonate -83.32 1.00 156 Ambruticin 51.57 -0.48 Hydrastinine hydrochloride -50.79 0.47 160 Antibiotic A25822A 78.87 -0.90 Lodal -25.17 0.21 161 Agrocybin -65.04 0.65 Esculamine -26.09 0.22 173 Filimarisin -1.21 0.01 Besunide -8.21 0.07 175 Halomicin A 99.79 -2.88 Vitamin B15 -91.77 1.32 178 Lucensomycin 59.07 -0.57 Lemidosul -79.21 0.90 180 Moracin A 79.40 -0.91 Guanamine -97.20 1.78 183 Pecilosin -49.60 0.45 Succinic acid -98.35 2.01 186 Polyoxin D -83.11 1.00 Propazolamide -98.22 1.97 190 Rhodirubin A 99.51 -2.52 CGS 4270 -86.65 1.10 193 Thraustomycin -21.34 0.18 Merbiurelidin -99.34 2.39 197 Vertisporin 92.04 -1.34 Iodothiazide -96.63 1.70 199 Amorolfine -28.70 0.25 Hydrochlorothiazide -98.48 2.04 202 Butenafine 93.78 -1.44 Flumethiazide -95.47 1.58 204 Fluconazole 21.04 -0.18 DS-30 -81.04 0.94 205 Fungichromin -2.88 0.02 Pallirad -99.35 2.40 208 Pyrithione -85.71 1.07 Quimbosan -91.03 1.28 209 Rubijervine 32.02 -0.28 Mexamin -44.11 0.40 211 2,4,6-Tribromo-m-cresol -66.39 0.67 Batilol -96.97 1.75 213 Megalomycin C2 79.08 -0.90 Ciglitazone -14.08 0.12 215 Megalomycin B 60.27 -0.59 Methyl palmiroxate -89.53 1.21 216 Megalomycin A 40.56 -0.36 Glisolamide -22.08 0.19 218 Ezomycin D2 -67.75 0.69 Glisoxenide -31.16 0.27 221 Amphotericin B 82.91 -1.00 Glipentide 27.70 -0.24 224 Saperconazole 99.93 -3.36 Glisamuride 8.94 -0.08 227 Candidin 89.65 -1.22 BPC-151 -97.56 1.84 229 Ezomycin B1 -22.46 0.19 MCHP -37.70 0.33 232 Perimycin A 98.90 -2.18 Etomoxir -26.31 0.22 234 23.75 -0.20 TA-078 30.19 -0.26 239 88.93 -1.19 Palmoxiric acid -91.75 1.32 242 76.90 -0.85 RMI 11894 -87.09 1.12 245 89.31 -1.21 Metformin -99.30 2.37 248 94.70 -1.51 Etoformin hydrochloride -98.92 2.19 251 96.79 -1.73 PIDH -58.72 0.56 254 99.99 -4.02 Phenformin hydrochloride -93.09 1.39 257 99.95 -3.45 Phenbutamide -93.51 1.42 259 94.75 -1.52 Centpiperalone -55.76 0.53 262 89.66 -1.22 Tolpyrramide -84.43 1.03 266 93.96 -1.46 Anisilbutamide -91.39 1.30 268 95.47 -1.58 Furfurylurea -64.07 0.63 271 88.86 -1.19 Glysobuzole -68.32 0.70 274 87.77 -1.15 Metahexamide -92.20 1.34 275 73.14 -0.78 Scyan -98.19 1.97 278 98.86 -2.16 Enalaprilat -26.40 0.22 281 98.99 -2.21 Iodocholine -98.83 2.15 285 99.42 -2.45 Guancidine -98.13 1.95 Table SM3. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 288 91.76 -1.32 Mebetide -87.91 1.15 291 91.11 -1.29 Dihydralazine -86.21 1.09 294 66.63 -0.68 Oxdralazine dihydrochloride -95.83 1.61 297 68.03 -0.70 MK-534 -30.57 0.26 300 73.09 -0.78 Nebidrazine -54.38 0.51 303 74.26 -0.80 MJ 10459-2 -70.26 0.73 305 68.55 -0.71 Moxonidine -75.66 0.83 309 80.67 -0.94 Oxonazine -84.17 1.03 313 98.69 -2.11 Triacctonamine -95.78 1.61 316 98.82 -2.15 Penbutamin -96.92 1.74 320 95.86 -1.62 Flutonidine hydrochloride -72.11 0.76 323 94.33 -1.48 Dipropamine -68.73 0.70 327 99.02 -2.23 Pentacynium chloride 83.59 -1.01 330 99.04 -2.24 Pentolonium tartrate -95.95 1.62 333 96.20 -1.66 Agentit -98.61 2.08 335 97.07 -1.77 Tetramethoquine methiodide -37.07 0.32 339 99.68 -2.70 Trepirium iodide -96.40 1.67 343 98.07 -1.94 Dimecamine -90.31 1.25 346 98.69 -2.11 Leptodactyline -83.96 1.02 350 84.58 -1.04 Cryofluorane -98.17 1.96 353 84.80 -1.05 Teflurane -98.64 2.09 356 78.67 -0.89 Ethyl chloride -98.79 2.14 359 98.95 -2.20 Roflurane -98.58 2.07 363 99.18 -2.31 Isopropylium chloratum -98.69 2.10 366 99.22 -2.32 Aliflurane -93.55 1.42 369 98.65 -2.10 Vinamar -98.33 2.00 373 98.67 -2.10 Metacaine -82.60 0.98 377 99.57 -2.57 Naretin -88.98 1.19 380 99.97 -3.68 Risocaine -81.07 0.94 383 99.71 -2.74 Isobutamben -78.53 0.89 387 47.21 -0.43 Tiouracilo -93.50 1.42 390 64.25 -0.64 Methylthiouracil -90.87 1.27 394 78.43 -0.89 Propyllthiouracil -88.76 1.18 397 45.43 -0.41 Thibenzazoline -70.97 0.74 399 82.24 -0.98 Fenucil -22.11 0.19 402 65.71 -0.66 Bentiuracil -18.44 0.15 406 48.13 -0.44 Acidum clodronicum -99.56 2.56 409 93.08 -1.40 Imexon -97.26 1.79 413 95.65 -1.60 Pyrglutargine -97.33 1.80 416 93.96 -1.46 Eutrit -99.19 2.31 419 94.64 -1.51 FBF -10.82 0.09 422 96.67 -1.71 Esorben -98.49 2.04 425 94.27 -1.48 Visnafylline 69.97 -0.73 427 17.47 -0.15 Aminoethylnitrate -99.47 2.48 428 22.64 -0.19 Pentaerythrityltetranitrate -99.71 2.74 429 24.51 -0.21 Nitrodimethylin -99.27 2.35 430 29.23 -0.25 Trolnitrate -99.73 2.76 Table SM3. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 431 26.03 -0.22 Ethiacin -83.25 1.00 432 32.61 -0.29 Carpronium chloride -98.15 1.96 433 35.80 -0.32 Acide tofesilique -88.29 1.16 434 18.35 -0.16 6,9 Didesmethylartemisinin -77.80 0.87 437 85.75 -1.08 Nitroguanil -91.67 1.31 440 79.47 -0.91 Antimalarine -21.24 0.18 443 9.01 -0.08 B arteether -81.43 0.95 446 74.29 -0.80 7,7 Difluoro-B-arteether -75.42 0.82 448 53.61 -0.50 Secoartemisinim -85.22 1.06 451 88.49 -1.17 9-Epiartemisinin -72.91 0.78 455 35.86 -0.32 6-dimethyl,6-difluoromethyl- B- -71.82 0.76 arteether 458 97.41 -1.82 Hexalorxylol -68.69 0.70 461 97.59 -1.85 Percloroetane -98.31 2.00 465 97.70 -1.87 Dimetrizadole -92.11 1.34 468 98.26 -1.99 Lindane -96.44 1.68 471 37.28 -0.33 Bitricanate -37.63 0.33 475 61.20 -0.60 Butonate -97.61 1.85 480 40.35 -0.36 Iodotimol -65.47 0.66 483 BMS-207147 98.74 -2.12 Eucaliptol -94.41 1.49 486 Cryptocandin 88.31 -1.17 Antafenite -27.49 0.23 490 V-28-3B methyl ester 99.53 -2.54 Clorsulon -98.66 2.09 494 97.97 -1.92 Phoxim -48.76 0.45 498 98.11 -1.95 Cetovex -87.10 1.12 501 98.56 -2.07 Tandamine Hidrochloride 7.98 -0.07 504 97.71 -1.87 Imipraminoxide 44.23 -0.40 507 97.87 -1.90 Etoperidone hidrochloride -2.08 0.02 511 Broxaldine 94.95 -1.53 Tisocromide -39.25 0.35 515 Mulundocandin 82.38 -0.98 Azanidazole -30.91 0.27 518 99.49 -2.50 Diminazone -40.17 0.36 522 99.98 -3.91 Lauroguadine -90.32 1.25 526 99.97 -3.69 Melarsoprol -68.49 0.70 530 99.94 -3.40 Nifurtimox -83.46 1.01 534 99.99 -4.39 Nimorazole -99.04 2.24 538 Neticonazole 21.92 -0.19 Oxophenarsine -91.82 1.32 541 SYN-2903 99.93 -3.34 Tenonitrozole -66.43 0.67 545 72.87 -0.78 Tinidazole -73.25 0.78 549 73.87 -0.80 Alfentanilo -13.44 0.11 553 80.88 -0.94 Dimepheptanol 51.40 -0.48 556 85.15 -1.06 ketobemidone -38.13 0.34 560 NND-502 75.55 -0.83 Meptazinol -60.33 0.58 562 30.04 -0.26 Febensamin -94.99 1.53 564 28.84 -0.25 Bromazine -56.60 0.54 566 30.12 -0.26 Moxastine hydrocloride 34.28 -0.30 567 44.88 -0.41 Ciclizine hydrocloride 33.43 -0.29 571 48.66 -0.45 Benzylfenilamino 7.88 -0.07 574 Cilofungin 99.18 -2.30 Etiloxamine hydrocloride 35.23 -0.31 Table SM3. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 577 Voriconazole 81.05 -0.95 Hiproheptine hydrocloride -97.98 1.92 578 PNU143678E 69.15 -0.71 Histapipendine hydrocloride 34.67 -0.30 579 PNU144159E 75.42 -0.83 Colestipol -99.45 2.47 582 GW 515716 70.05 -0.73 Mepiroxol -81.85 0.96 585 90.68 -1.27 Mapyroxal -89.43 1.21 589 TAZ-456 97.19 -1.78 Acide clofibrique -60.73 0.59 592 30.04 -0.26 Fenbutyramidum -79.26 0.90 593 1.01 -0.01 Clofibrate -49.90 0.46 596 48.65 -0.45 Ciprofibrate -25.24 0.21 600 36.19 -0.32 Xantifibrate -72.17 0.76 604 46.77 -0.43 Timofibrate -19.76 0.17 607 44.27 -0.40 Tibric acid -39.09 0.34 610 44.25 -0.40 Tiadenol -98.55 2.06 613 88.78 -1.18 Pirinixil -1.59 0.01 616 87.98 -1.15 Serfibrate -28.33 0.24 619 79.49 -0.91 Clofibride -24.30 0.21 622 L-733,560 derivate 83.36 -1.01 Ciproximide -17.29 0.14 625 99.81 -2.91 Nonaferone -12.46 0.10 628 UR-9746 96.75 -1.72 Flucindale -7.50 0.06 631 Untenospongin B 59.06 -0.57 Melperone -90.91 1.27 634 90.72 -1.27 LM 08050 -47.73 0.43 637 90.95 -1.28 Eticlopride -22.42 0.19 640 90.59 -1.26 N-hidroxymetil-N-metilurea -99.15 2.29 643 93.37 -1.42 Perhidro,1,2,4,tiadiazine -99.60 2.60 1,1dioxide 646 95.69 -1.60 5-fluorocitosicine -95.48 1.58 649 96.55 -1.70 Bis(etilmercuri)sulfide -98.98 2.21 652 77.25 -0.86 O,O dietil ditiofosfate -99.26 2.35 653 87.20 -1.13 Bis(O-etiltiofosfono)disulfide -99.60 2.60 656 90.35 -1.25 5-bromo-2-metil-5nitro- -97.92 1.91 1,3dioxane 659 90.59 -1.26 Pentaclorofenol -55.25 0.52 662 78.86 -0.90 2,4,5 triclofenol -75.13 0.82 665 75.98 -0.84 2,cloro-4nitro fenol -81.38 0.95 668 91.08 -1.29 Clorometil -5-nitro-2-furilketone -80.84 0.94 672 72.30 -0.77 2,6 dicloro-4-nitroaniline -67.64 0.69 674 78.20 -0.88 2 nitro-5-(2 nitrovinil)furan -83.90 1.02 675 78.03 -0.88 2-amino-5-(5 nitro-2-furil)1,3,4 -77.08 0.86 tiadazole 678 79.72 -0.92 1,2 dibromo 1,3,4,5,6 -95.68 1.60 pentaclorociclohexano 681 77.88 -0.88 Cloro(2 hidroxifenil)mercuri -87.64 1.14 684 78.81 -0.90 5-nitro-2-firfurilmetil eter -90.86 1.27 688 82.12 -0.97 O,O dimetil-1-acetoxy 2,2,2 -98.12 1.95 triclorometanefosfonate 691 77.67 -0.87 Bis(dimetiltiocarbamoyl)disulfide -97.71 1.87 692 80.37 -0.93 4-bromofenil isotiocianato -65.35 0.65

Table SM3. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 696 82.79 -0.99 (2-hidroxypropyl -98.90 2.18 trimetilamonium hydroxide 697 85.95 -1.08 3,5 dibromosalicylaldehide -67.12 0.68 699 99.62 -2.62 3,4,5,6 tetrabromo-O-cresol -56.49 0.53 704 99.84 -2.98 6 cloro-1,2-benzisotiazolidin-3- -65.92 0.66 one 708 98.77 -2.13 6-hidroxi-2-oxobenzoxatiole -72.36 0.77 709 99.17 -2.30 3,5 dibromosalicilyc amide -77.13 0.86 712 94.68 -1.51 2,4,6 tribromo-3-metilfenol -66.39 0.67 716 96.51 -1.69 4 clorobenzoico acid -76.52 0.84 720 84.85 -1.05 2 mercapto benzotiazole -80.97 0.94 721 91.72 -1.32 1-hidroxi-4,6-dimetil pirididone -88.76 1.18 724 90.47 -1.26 5(3 cloropropyl)4-metiltiazole -91.80 1.32 729 GW222712 78.10 -0.88 N(2,2,2 tricloro-1- (4morfolinyl) -98.20 1.97 etil)formamide 730 GR135402 95.92 -1.62 5(3 Iodopropargyloxy-2- -53.69 0.50 metilio)pirimidine 733 99.45 -2.47 3 acetil-6-metil-2H-pyran- -86.04 1.08 2,4(3H)dione 737 99.64 -2.65 2(4 clorofenoxy)etanol -83.31 1.00 740 RO-09-4609 86.04 -1.09 Fosforotioic acid -86.45 1.10 743 98.62 -2.08 5-etil-p- -91.06 1.28 aminobenzenetiosulfonate 744 98.62 -2.08 5-fenil-3-(triclorometil)tio 1,3,4- -56.87 0.54 oxadioxol 2 (3H)one 748 99.01 -2.22 Trimetilsulfonium hidroxide -98.93 2.19 751 99.63 -2.64 4(2 aminoetil)imidazole -97.23 1.79 752 99.86 -3.04 2 hidroxibenzamine -86.43 1.10 755 86.57 -1.10 2 propyl-5-tiazole carboxylic acid -89.57 1.21 758 50.41 -0.47 4-hidroxyacetanilide -87.42 1.13 761 69.88 -0.73 O-acetilsalicylamide -75.14 0.82 764 99.92 -3.26 Etyl-p-amino benzoate -82.54 0.98 765 99.87 -3.08 7 Cloro-3,3 dihydro-2H,9H -36.74 0.32 isoxazolo benzoxazin 769 72.11 -0.76 Carbetimer -93.46 1.42 773 78.40 -0.89 BA 1 -95.64 1.59 774 98.89 -2.18 Fluorembichin -98.87 2.17 777 99.56 -2.57 Caracemide -97.66 1.86 781 99.92 -3.28 Chloromethylsilatrane -96.88 1.74 785 96.07 -1.64 Sufosfamide -99.56 2.56 787 87.14 -1.12 Leucenol -88.64 1.18 790 33.27 -0.29 Uramustine -95.11 1.54 791 44.83 -0.41 Improsulphan Hydrochoride -99.81 2.92 793 65.33 -0.66 Pipobroman -94.89 1.52 797 47.53 -0.43 Glucin -97.98 1.92 801 96.46 -1.69 Benzosulfimide -88.93 1.19 802 89.04 -1.20 Suosan -84.77 1.04 805 73.96 -0.80 Epiestriol -0.77 0.00 809 85.92 -1.08 Zeranol -42.41 0.38 Table SM3. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 813 70.79 -0.74 Metexaminum -98.55 2.06 816 65.03 -0.65 Amidefrini mesilas -96.37 1.67 817 96.84 -1.73 Mephentermine -82.44 0.98 821 98.11 -1.95 Tramazoline hydrochloride -58.28 0.56 825 95.35 -1.57 Domazoline fumarate -36.89 0.32 828 63.79 -0.63 Orphenadrine hydrochloride 34.98 -0.31 829 94.95 -1.53 Zoxazolamine -71.77 0.76 833 60.75 -0.59 Silamprobamate -98.89 2.17 837 79.66 -0.91 Chlorphenesin carbamate -83.64 1.01 841 75.83 -0.83 Guaifenesin -82.46 0.98 845 54.84 -0.52 Dichlormezanone -41.47 0.37 849 55.23 -0.52 Chlormezanone -53.58 0.50 852 80.97 -0.95 Mephenoxalone -70.54 0.73 853 77.48 -0.87 Ebubamate -97.83 1.89 857 78.67 -0.89 Metaxalone -61.01 0.59 861 64.60 -0.65 Carisoprodol -97.50 1.83 865 68.59 -0.71 Quiloflex -76.04 0.83 868 67.21 -0.68 Methacholine chloride -98.27 1.99 869 75.12 -0.82 Pilokarpin -79.85 0.92 873 75.21 -0.82 D 935 -70.89 0.74 877 69.23 -0.72 Benzyllephedrine 18.64 -0.16 881 64.37 -0.64 Methyphemin,M6T -65.17 0.65 882 66.36 -0.67 Detenerol hydrochloride -86.48 1.10 885 57.65 -0.55 Alfetamine -80.31 0.93 889 85.05 -1.06 Dopamine -88.46 1.17 891 61.62 -0.60 DIHNE -80.09 0.92 894 98.24 -1.98 Pulsoton -87.40 1.13 898 81.84 -0.97 Corbadrine -88.29 1.16 899 83.01 -1.00 Phenamazoline -82.72 0.99 902 76.04 -0.84 Etilefrine -87.76 1.14 906 96.50 -1.69 Propylhexedrine -97.62 1.85 910 77.56 -0.87 Amezinium metilsulfate -28.06 0.24 913 83.24 -1.00 L -63.30 0.62 914 76.89 -0.85 Isoxsuprine hydrochloride 8.78 -0.08 918 78.07 -0.88 Bencyclane fumarate -61.48 0.60 921 95.05 -1.54 Aligeron 54.18 -0.51 922 96.51 -1.69 Alprostadil -82.91 0.99 926 97.51 -1.84 Tipropidil hydrochloride -71.64 0.75 930 97.36 -1.81 Ifenprodil tartrate 45.56 -0.41 934 94.92 -1.53 Acebutolol hydrochloride -53.43 0.50 935 96.14 -1.65 Cicloprolol -70.31 0.73 938 96.52 -1.69 Tolamolol hydrochloride 26.68 -0.23 942 98.06 -1.94 Bornaprolol hydrochloride -39.05 0.34 944 98.69 -2.11 Sulfinalol hydrochloride 40.29 -0.36 946 96.98 -1.75 Celiprolol -47.12 0.43 950 98.01 -1.93 Colforsin -7.06 0.06 951 99.72 -2.76 Acocantherin 24.69 -0.21 Table SM3. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 954 92.24 -1.35 Oleandrin 58.72 -0.57 958 55.17 -0.52 Heptenophos -87.02 1.12 962 74.44 -0.81 Dinaline -37.84 0.33 965 48.76 -0.45 Homocysteine thiolactone -98.06 1.94 968 81.30 -0.95 Oxomethionine sodium -98.48 2.04 971 Hyperoside 91.03 -1.28 Methioninol -98.82 2.15 973 LNO6-22 -8.30 0.07 Succinyl-Methionine -97.25 1.79 975 67.48 -0.69 Aminopromazine 50.29 -0.47 978 -7.70 0.06 N-Butylscopolammonium 9.44 -0.08 Bromide 981 91.85 -1.33 Diisopromine 46.19 -0.42 983 95.29 -1.56 Emepronium Bromide 43.08 -0.39 986 95.61 -1.59 Hymecromone -30.28 0.26 987 94.24 -1.48 Arifen -99.62 2.62 992 74.12 -0.80 Tio-Urasin -98.37 2.01 996 95.66 -1.60 Selectan -89.45 1.21 999 96.99 -1.75 Phosphinothricin -99.25 2.34 1003 95.95 -1.63 Nitrofurylather -90.86 1.27 1006 96.43 -1.68 Arsanilic acid -97.07 1.76 1009 96.81 -1.73 Bismuth Cevitamate -97.72 1.87 1012 97.07 -1.77 1013 54.62 -0.52 1014 64.65 -0.65 1015 64.43 -0.64 1016 53.04 -0.50 1017 53.27 -0.50 1018 64.75 -0.65 1019 64.71 -0.65 1020 74.31 -0.80 1021 81.42 -0.96 1022 74.56 -0.81 1023 20.16 -0.17 1026 Echinocandin D 97.24 -1.79 1027 Aculeacin A 91.66 -1.32 1030 99.91 -3.25 1034 Papulacandin B 99.63 -2.64 1037 Chaetiacandin 98.89 -2.18 1038 Polyoxin A 17.96 -0.15 1042 Nikkomycin Bz 26.33 -0.23 1046 Pradimicin D 99.91 -3.25 1047 Pradimicin E 99.90 -3.19 1050 Pradimicin N 99.91 -3.24 1054 Pradimicin M 99.73 -2.77 1057 Mer-WF3010 99.61 -2.61 1058 Fusacandin 98.89 -2.18 1062 21-Hydroxyrustmicin -16.74 0.14 1065 Polyoxins H -10.58 0.09 Table SM3. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 1069 Nikkomycins Bz 0.90 -0.01 1073 Nikkomycins Rz 17.33 -0.15 1074 Nikkomycins X -0.28 0.00 1077 Nikkomycins Kx -9.63 0.08 1081 Nikkomycins Rx 27.32 -0.24 1084 Micafungin 99.98 -3.81 1087 Ravuconazole 99.19 -2.31 aThe structures of these compounds is also given as Supporting Information. bResults of the classification: P %=[P(Active)-(Inactive)]x100. cScores obtained using the canonical analysis.

Table SM4. Results of the Classification in the Test Set Using the Eq. 3. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 2 Magnolol 88.27 1.13 3-Episiostatin B -97.27 -1.73 5 A 32390 A -15.46 -0.12 Mizoribine -88.20 -1.12 8 Butoconazole 96.26 1.61 C3-DHCeA -12.30 -0.10 11 Chlordimorine 73.30 0.76 2- chloroNpcA -14.48 -0.12 14 Zoficonazole 94.17 1.42 ZDPFA -25.60 -0.21 18 Natifine 88.36 1.13 Ribavirin -91.60 -1.27 19 Dietifen citrate 38.29 0.33 LK-274 -96.84 -1.67 22 Clotrimazole 99.36 2.33 Ethoxene -97.46 -1.76 24 Bifonazole 98.68 2.03 AIDU -81.70 -0.93 25 Siccanin 65.27 0.63 SKF-23880 A -98.54 -1.99 28 Tubulozole 89.04 1.16 BVDU -62.21 -0.59 33 Ketoconazole 92.59 1.32 Arildone 20.21 0.17 38 Natamycin 76.24 0.81 Aphidicolin -90.28 -1.20 41 Tetramycin 31.66 0.27 DANA -87.87 -1.11 42 Filipin -23.64 -0.19 Brometenamine -97.63 -1.79 43 Pentamycin -24.85 -0.20 Triclofos -99.63 -2.55 46 Dermostatin A 7.93 0.07 Etiron -99.13 -2.20 48 Deditonium bromide -75.10 -0.79 Vernelan -97.85 -1.83 52 Nystatin 67.94 0.67 Alcabrol -96.30 -1.61 53 Lycopersicin 71.62 0.73 Nitroinosite -99.70 -2.64 55 Tendomycin 97.28 1.74 Bason -90.47 -1.21 57 Couroupitine A 83.90 0.99 Baldrianol -99.05 -2.17 60 Alteconazole 96.61 1.65 Aponal -99.18 -2.23 64 99.61 2.53 Ethchlorvynol -85.21 -1.02 69 Aminofosfon -99.90 -3.09 Aminoglutethimide -60.19 -0.56 75 Mercufenol chloride -61.50 -0.58 Zonisamide -86.55 -1.06 79 Tioxolone -48.38 -0.43 LU 2443 -68.93 -0.69 83 Trimorfamid -95.22 -1.50 Tetharbital -93.77 -1.39 86 Clotioxone -66.89 -0.65 Brofoxine -55.03 -0.50 92 Chlorophenesin -78.01 -0.85 Sultiame -94.64 -1.46 93 Pyrrolnitrin 41.52 0.36 Cinromide -46.78 -0.41 95 Dipyrithione 48.83 0.43 Pheneturide -90.83 -1.23 99 Chloramphenicone -38.74 -0.33 NSD 3004 -17.09 -0.14 103 Capillin 73.02 0.76 Mesuximide -59.49 -0.55 106 Carboxin -16.99 -0.14 Metetoin -72.46 -0.74 110 Anabial 92.59 1.32 Mephenytoin -70.90 -0.72 113 Dichascum 87.19 1.09 Hexetal -91.28 -1.25 117 Salicylanilide 60.49 0.57 Ferro-Drops -97.13 -1.71 122 Murrayamine 64.34 0.62 Orotonsan Fe -90.66 -1.22 125 Triadimefon 31.35 0.26 Cobalti besilas -88.66 -1.14 128 Wyerone 59.43 0.56 Sodium dipantoylferrate -97.56 -1.78 131 Sinefungin -9.90 -0.08 Calcium Sodium ferriclate -100.00 -9.17 134 Proclonol 90.38 1.21 Diciferron 5.33 0.04 139 Pisatin 87.17 1.09 Cobaltin Forte -98.86 -2.09 142 Griseofulvin 80.89 0.91 Ferrotrenine -97.16 -1.72 148 Oxiconazole nitrate 98.43 1.96 Bibrofenum -13.07 -0.10

Table SM4. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 151 Chlorflavonin 95.43 1.52 Etamsylate -83.02 -0.96 153 Econazole nitrate 95.14 1.50 Carbazochrome sodium sulfonate -96.29 -1.61 156 Ambruticin -9.82 -0.08 Hydrastinine hydrochloride -76.42 -0.81 160 Antibiotic A25822A -14.25 -0.11 Lodal -89.03 -1.15 161 Agrocybin -48.45 -0.43 Esculamine -43.95 -0.38 173 Filimarisin -23.64 -0.19 Besunide 12.46 0.10 175 Halomicin A 99.47 2.40 Vitamin B15 -89.93 -1.19 178 Lucensomycin 76.04 0.81 Lemidosul -85.67 -1.04 180 Moracin A 80.01 0.89 Guanamine -97.02 -1.70 183 Pecilosin -63.63 -0.61 Succinic acid -97.46 -1.76 186 Polyoxin D -74.84 -0.78 Propazolamide -96.30 -1.61 190 Rhodirubin A 99.73 2.68 CGS 4270 -79.31 -0.87 193 Thraustomycin 98.87 2.10 Merbiurelidin -99.41 -2.36 197 Vertisporin 91.96 1.29 Iodothiazide -91.42 -1.26 199 Amorolfine -82.05 -0.94 Hydrochlorothiazide -95.91 -1.57 202 Butenafine 76.44 0.82 Flumethiazide -92.67 -1.32 204 Fluconazole 8.62 0.07 DS-30 -84.96 -1.02 205 Fungichromin -24.85 -0.20 Pallirad -99.39 -2.34 208 Pyrithione -79.29 -0.87 Quimbosan -63.29 -0.60 209 Rubijervine -29.13 -0.24 Mexamin -64.84 -0.62 211 2,4,6-Tribromo-m- -13.42 -0.11 Batilol -99.06 -2.17 cresol 213 Megalomycin C2 67.81 0.67 Ciglitazone -21.82 -0.18 215 Megalomycin B 39.31 0.34 Methyl palmiroxate -93.92 -1.40 216 Megalomycin A 9.67 0.08 Glisolamide 46.35 0.41 218 Ezomycin D2 -31.51 -0.26 Glisoxenide 21.53 0.18 221 Amphotericin B 83.26 0.97 Glipentide 54.95 0.50 224 Saperconazole 99.71 2.65 Glisamuride -1.40 -0.01 227 Candidin 91.41 1.26 BPC-151 -98.64 -2.02 229 Ezomycin B1 32.70 0.28 MCHP -56.30 -0.52 232 Perimycin A 96.92 1.69 Etomoxir 24.97 0.21 234 -15.67 -0.13 TA-078 -27.65 -0.23 239 98.22 1.91 Palmoxiric acid -94.17 -1.42 242 97.13 1.72 RMI 11894 -85.96 -1.05 245 96.15 1.60 Metformin -99.56 -2.48 248 98.23 1.91 Etoformin hydrochloride -99.56 -2.48 251 99.24 2.26 PIDH -24.41 -0.20 254 100.00 4.43 Phenformin hydrochloride -96.31 -1.61 257 99.98 3.71 Phenbutamide -78.86 -0.86 259 64.78 0.63 Centpiperalone -53.88 -0.49 262 41.49 0.36 Tolpyrramide -53.62 -0.48 266 98.14 1.90 Anisilbutamide -85.18 -1.02 268 98.52 1.99 Furfurylurea -29.44 -0.24 271 86.97 1.08 Glysobuzole -27.39 -0.23 274 49.66 0.44 Metahexamide -62.72 -0.60 275 86.99 1.08 Scyan -97.25 -1.73 278 98.11 1.89 Enalaprilat -37.04 -0.31 Table SM4. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 281 99.31 2.30 Iodocholine -99.34 -2.31 285 99.39 2.35 Guancidine -97.70 -1.80 288 96.55 1.64 Mebetide -64.86 -0.63 291 97.87 1.84 Dihydralazine -92.92 -1.34 294 92.14 1.30 Oxdralazine dihydrochloride -97.50 -1.77 297 85.40 1.03 MK-534 -48.72 -0.43 300 94.09 1.42 Nebidrazine -40.84 -0.35 303 88.94 1.15 MJ 10459-2 -63.05 -0.60 305 -46.20 -0.40 Moxonidine -82.29 -0.94 309 90.94 1.24 Oxonazine -78.45 -0.86 313 99.21 2.24 Triacctonamine -95.77 -1.55 316 96.79 1.67 Penbutamin -99.55 -2.47 320 93.97 1.41 Flutonidine hydrochloride -75.11 -0.79 323 97.76 1.82 Dipropamine -98.32 -1.93 327 99.74 2.69 Pentacynium chloride 11.94 0.10 330 99.72 2.67 Pentolonium tartrate -99.59 -2.51 333 99.70 2.64 Agentit -99.93 -3.22 335 99.85 2.92 Tetramethoquine methiodide -92.88 -1.34 339 99.97 3.52 Trepirium iodide -99.64 -2.56 343 99.90 3.08 Dimecamine -98.40 -1.95 346 99.94 3.30 Leptodactyline -95.51 -1.53 350 93.74 1.39 Cryofluorane -90.34 -1.21 353 84.39 1.00 Teflurane -94.47 -1.44 356 89.52 1.18 Ethyl chloride -98.35 -1.94 359 99.58 2.51 Roflurane -94.21 -1.42 363 99.77 2.75 Isopropylium chloratum -98.39 -1.95 366 99.33 2.31 Aliflurane -72.66 -0.75 369 98.47 1.97 Vinamar -97.96 -1.85 373 98.76 2.06 Metacaine -80.07 -0.89 377 97.76 1.82 Naretin -82.68 -0.95 380 99.90 3.10 Risocaine -72.84 -0.75 383 99.10 2.19 Isobutamben -66.75 -0.65 387 16.07 0.13 Tiouracilo -89.26 -1.16 390 65.89 0.64 Methylthiouracil -87.87 -1.11 394 68.61 0.68 Propyllthiouracil -81.51 -0.92 397 27.36 0.23 Thibenzazoline -92.08 -1.29 399 12.83 0.11 Fenucil 1.33 0.01 402 -29.77 -0.25 Bentiuracil 5.52 0.05 406 -57.09 -0.52 Acidum clodronicum -99.95 -3.36 409 72.61 0.75 Imexon -95.75 -1.55 413 98.22 1.91 Pyrglutargine -95.09 -1.49 416 96.87 1.68 Eutrit -98.53 -1.99 419 96.41 1.62 FBF -0.70 0.00 422 99.05 2.17 Esorben -96.30 -1.61 425 97.82 1.83 Visnafylline 3.14 0.03 427 -37.76 -0.32 Aminoethylnitrate -98.48 -1.97

Table SM4. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 428 -36.81 -0.31 Pentaerythrityltetranitrate -99.77 -2.74 429 -39.19 -0.33 Nitrodimethylin -97.78 -1.82 430 -38.56 -0.33 Trolnitrate -99.55 -2.47 431 -33.11 -0.28 Ethiacin -82.13 -0.94 432 -34.15 -0.29 Carpronium chloride -99.51 -2.44 433 -33.04 -0.28 Acide tofesilique -98.37 -1.94 434 -28.73 -0.24 6,9 Didesmethylartemisinin -59.22 -0.55 437 81.04 0.92 Nitroguanil -95.06 -1.49 440 71.48 0.73 Antimalarine -67.95 -0.67 443 -4.14 -0.03 B arteether -76.79 -0.82 446 65.00 0.63 7,7 Difluoro-B-arteether -53.13 -0.48 448 45.99 0.41 Secoartemisinim -63.90 -0.61 451 95.85 1.56 9-Epiartemisinin -42.73 -0.37 455 34.96 0.30 6-dimethyl,6-difluoromethyl- B-arteether -69.21 -0.69 458 98.41 1.96 Hexalorxylol -13.48 -0.11 461 96.86 1.68 Percloroetane -86.66 -1.07 465 98.17 1.90 Dimetrizadole -94.32 -1.43 468 99.09 2.19 Lindane -46.85 -0.41 471 87.02 1.08 Bitricanate -7.96 -0.06 475 95.34 1.52 Butonate -99.13 -2.20 480 73.66 0.77 Iodotimol -54.84 -0.50 483 BMS-207147 99.17 2.22 Eucaliptol -95.66 -1.54 486 Cryptocandin 95.08 1.49 Antafenite -16.50 -0.13 490 V-28-3B methyl 99.75 2.71 Clorsulon -87.59 -1.10 ester 494 98.55 2.00 Phoxim -49.34 -0.44 498 98.87 2.10 Cetovex -86.89 -1.08 501 99.34 2.32 Tandamine Hidrochloride -36.54 -0.31 504 98.99 2.14 Imipraminoxide 9.87 0.08 507 98.06 1.88 Etoperidone hidrochloride -33.89 -0.28 511 Broxaldine 98.52 1.99 Tisocromide -63.03 -0.60 515 Mulundocandin 92.54 1.32 Azanidazole -67.61 -0.66 518 99.47 2.41 Diminazone -5.61 -0.04 522 99.96 3.43 Lauroguadine -97.74 -1.81 526 99.95 3.38 Melarsoprol -58.78 -0.55 530 99.94 3.28 Nifurtimox -76.73 -0.82 534 99.95 3.38 Nimorazole -19.58 -0.16 538 Neticonazole -10.21 -0.08 Oxophenarsine -67.42 -0.66 541 SYN-2903 99.24 2.26 Tenonitrozole -30.48 -0.25 545 85.18 1.03 Tinidazole -97.98 -1.86 549 85.22 1.03 Alfentanilo -59.48 -0.55 553 85.27 1.03 Dimepheptanol -22.37 -0.18 556 82.12 0.94 ketobemidone -67.11 -0.66 560 NND-502 92.84 1.34 Meptazinol -82.46 -0.95 562 43.75 0.38 Febensamin -98.81 -2.07 564 75.17 0.79 Bromazine -74.20 -0.77 566 41.78 0.36 Moxastine hydrocloride -18.88 -0.15 Table SM5. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 567 36.69 0.31 Ciclizine hydrocloride -12.76 -0.10 571 87.61 1.10 Benzylfenilamino -40.24 -0.34 574 Cilofungin 99.62 2.54 Etiloxamine hydrocloride 2.58 0.02 577 Voriconazole 84.56 1.01 Hiproheptine hydrocloride -99.46 -2.39 578 PNU143678E 25.48 0.21 Histapipendine hydrocloride 13.80 0.11 579 PNU144159E 54.75 0.50 Colestipol -99.72 -2.67 582 GW 515716 28.48 0.24 Mepiroxol -75.85 -0.80 585 88.03 1.12 Mapyroxal -99.24 -2.26 589 TAZ-456 90.50 1.22 Acide clofibrique -51.30 -0.46 592 43.75 0.38 Fenbutyramidum -85.27 -1.03 593 48.40 0.43 Clofibrate -39.17 -0.33 596 51.82 0.47 Ciprofibrate -14.92 -0.12 600 78.99 0.87 Xantifibrate -94.86 -1.47 604 30.65 0.26 Timofibrate -1.61 -0.01 607 56.48 0.52 Tibric acid 36.59 0.31 610 56.07 0.52 Tiadenol -99.58 -2.50 613 83.37 0.98 Pirinixil 6.65 0.06 616 89.94 1.19 Serfibrate -0.47 0.00 619 78.07 0.85 Clofibride -31.09 -0.26 622 L-733,560 derivate 94.54 1.45 Ciproximide 20.88 0.17 625 99.93 3.25 Nonaferone -4.05 -0.03 628 UR-9746 90.31 1.21 Flucindale -7.39 -0.06 631 Untenospongin B 68.63 0.68 Melperone -91.18 -1.25 634 54.42 0.50 LM 08050 -52.76 -0.47 637 70.63 0.72 Eticlopride -5.08 -0.04 640 67.81 0.67 N-hidroxymetil-N-metilurea -99.48 -2.41 643 80.33 0.90 Perhidro,1,2,4,tiadiazine 1,1dioxide -99.50 -2.43 646 94.63 1.46 5-fluorocitosicine -92.23 -1.30 649 87.46 1.10 Bis(etilmercuri)sulfide -99.19 -2.23 652 64.48 0.62 O,O dietil ditiofosfate -99.75 -2.70 653 54.41 0.50 Bis(O-etiltiofosfono)disulfide -99.90 -3.09 656 73.08 0.76 5-bromo-2-metil-5nitro-1,3dioxane -90.69 -1.22 659 68.41 0.68 Pentaclorofenol 41.95 0.36 662 55.46 0.51 2,4,5 triclofenol -10.78 -0.09 665 38.62 0.33 2,cloro-4nitro fenol -56.96 -0.52 668 72.02 0.74 Clorometil -5-nitro-2-furilketone -56.25 -0.51 672 29.49 0.25 2,6 dicloro-4-nitroaniline -40.13 -0.34 674 55.50 0.51 2 nitro-5-(2 nitrovinil)furan -79.03 -0.87 675 54.56 0.50 2-amino-5-(5 nitro-2-furil)1,3,4 tiadazole -72.25 -0.74 678 24.67 0.21 1,2 dibromo 1,3,4,5,6 -27.26 -0.23 pentaclorociclohexano 681 52.07 0.47 Cloro(2 hidroxifenil)mercuri -61.50 -0.58 684 16.56 0.14 5-nitro-2-firfurilmetil eter -87.36 -1.09 688 35.04 0.30 O,O dimetil-1-acetoxy 2,2,2 -98.64 -2.02 triclorometanefosfonate 691 19.51 0.16 Bis(dimetiltiocarbamoyl)disulfide -97.88 -1.84 692 19.44 0.16 4-bromofenil isotiocianato -22.71 -0.19 Table SM4. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 696 17.88 0.15 2-hidroxypropyl trimetilamonium -99.60 -2.52 hydroxide 697 -2.10 -0.02 3,5 dibromosalicylaldehide -11.78 -0.09 699 99.55 2.47 3,4,5,6 tetrabromo-O-cresol 18.89 0.16 704 99.74 2.69 6 cloro-1,2-benzisotiazolidin-3-one -25.90 -0.21 708 97.74 1.82 6-hidroxi-2-oxobenzoxatiole -48.38 -0.43 709 99.09 2.19 3,5 dibromosalicilyc amide -33.84 -0.28 712 70.13 0.71 2,4,6 tribromo-3-metilfenol -13.42 -0.11 716 94.40 1.44 4 clorobenzoico acid -57.49 -0.53 720 76.06 0.81 2 mercapto benzotiazole -50.49 -0.45 721 21.40 0.18 1-hidroxi-4,6-dimetil pirididone -87.68 -1.10 724 64.38 0.62 5(3 cloropropyl)4-metiltiazole -88.78 -1.14 729 GW222712 77.07 0.83 N(2,2,2 tricloro-1- (4morfolinyl) -95.22 -1.50 etil)formamide 730 GR135402 93.54 1.38 5(3 Iodopropargyloxy-2- -50.56 -0.45 metilio)pirimidine 733 99.85 2.93 3 acetil-6-metil-2H-pyran-2,4(3H)dione -78.24 -0.85 737 99.95 3.37 2(4 clorofenoxy)etanol -78.04 -0.85 740 RO-09-4609 73.73 0.77 Fosforotioic acid -94.67 -1.46 743 98.80 2.07 5-etil-p-aminobenzenetiosulfonate -74.98 -0.79 744 98.83 2.08 5-fenil-3-(triclorometil)tio 1,3,4- -66.89 -0.65 oxadioxol 2 (3H)one 748 99.36 2.33 Trimetilsulfonium hidroxide -99.54 -2.46 751 99.36 2.33 4(2 aminoetil)imidazole -96.78 -1.67 752 99.15 2.21 2 hidroxibenzamine -76.79 -0.82 755 87.66 1.11 2 propyl-5-tiazole carboxylic acid -86.58 -1.07 758 26.22 0.22 4-hidroxyacetanilide -81.06 -0.91 761 0.05 0.00 O-acetilsalicylamide -75.41 -0.80 764 99.99 3.89 Etyl-p-amino benzoate -80.98 -0.91 765 99.97 3.60 7 Cloro-3,3 dihydro-2H,9H isoxazolo 2.61 0.02 benzoxazin 769 69.02 0.69 Carbetimer -85.42 -1.03 773 71.36 0.73 BA 1 -96.61 -1.65 774 99.47 2.41 Fluorembichin -98.66 -2.03 777 99.52 2.45 Caracemide -97.29 -1.74 781 99.97 3.64 Chloromethylsilatrane -99.56 -2.47 785 93.86 1.40 Sufosfamide -99.86 -2.94 787 85.29 1.03 Leucenol -85.51 -1.03 790 -39.57 -0.34 Uramustine -85.96 -1.05 791 22.05 0.18 Improsulphan Hydrochoride -99.83 -2.86 793 58.63 0.55 Pipobroman -90.10 -1.20 797 -25.94 -0.21 Glucin -97.13 -1.71 801 92.53 1.32 Benzosulfimide -58.17 -0.54 802 81.23 0.92 Suosan -89.01 -1.15 805 64.25 0.62 Epiestriol -2.61 -0.02 809 89.04 1.16 Zeranol -9.83 -0.08 813 61.48 0.58 Metexaminum -99.37 -2.33

Table SM4. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 816 67.86 0.67 Amidefrini mesilas -98.60 -2.01 817 96.81 1.67 Mephentermine -92.20 -1.30 821 98.51 1.99 Tramazoline hydrochloride -69.64 -0.70 825 95.87 1.57 Domazoline fumarate -86.06 -1.05 828 22.02 0.18 Orphenadrine hydrochloride -19.38 -0.16 829 90.88 1.23 Zoxazolamine -45.97 -0.40 833 84.31 1.00 Silamprobamate -99.85 -2.90 837 91.08 1.24 Chlorphenesin carbamate -81.26 -0.92 841 88.38 1.13 Guaifenesin -90.02 -1.19 845 75.24 0.80 Dichlormezanone -28.62 -0.24 849 86.46 1.07 Chlormezanone -53.19 -0.48 852 85.98 1.05 Mephenoxalone -80.13 -0.89 853 77.68 0.84 Ebubamate -99.50 -2.43 857 59.27 0.55 Metaxalone -74.16 -0.77 861 72.23 0.74 Carisoprodol -98.88 -2.10 865 72.18 0.74 Quiloflex -78.94 -0.87 868 90.05 1.20 Methacholine chloride -99.57 -2.49 869 83.92 0.99 Pilokarpin -87.57 -1.10 873 69.82 0.70 D 935 -75.55 -0.80 877 81.41 0.93 Benzyllephedrine -16.70 -0.14 881 79.07 0.87 Methyphemin,M6T -94.81 -1.47 882 81.82 0.94 Detenerol hydrochloride -87.98 -1.11 885 84.44 1.00 Alfetamine -75.32 -0.79 889 86.36 1.06 Dopamine -86.23 -1.05 891 65.82 0.64 DIHNE -60.78 -0.57 894 98.68 2.04 Pulsoton -86.46 -1.06 898 82.70 0.96 Corbadrine -84.96 -1.02 899 71.04 0.72 Phenamazoline -82.80 -0.96 902 85.76 1.04 Etilefrine -88.80 -1.14 906 93.43 1.37 Propylhexedrine -99.06 -2.17 910 20.34 0.17 Amezinium metilsulfate -24.94 -0.20 913 61.47 0.58 L -83.26 -0.97 914 63.61 0.61 Isoxsuprine hydrochloride 10.67 0.09 918 60.04 0.56 Bencyclane fumarate -82.43 -0.95 921 96.13 1.59 Aligeron 35.17 0.30 922 96.05 1.58 Alprostadil -80.63 -0.90 926 97.45 1.77 Tipropidil hydrochloride -90.78 -1.23 930 97.76 1.82 Ifenprodil tartrate 38.78 0.33 934 98.38 1.95 Acebutolol hydrochloride -71.02 -0.72 935 98.41 1.96 Cicloprolol -85.38 -1.03 938 96.46 1.63 Tolamolol hydrochloride -20.28 -0.17 942 98.92 2.12 Bornaprolol hydrochloride -58.28 -0.54 944 99.46 2.40 Sulfinalol hydrochloride -16.10 -0.13 946 98.99 2.15 Celiprolol -86.84 -1.07 950 99.22 2.25 Colforsin -3.38 -0.03 951 99.93 3.24 Acocantherin 37.88 0.33

Table SM4. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 954 95.77 1.56 Oleandrin 31.66 0.27 958 87.47 1.10 Heptenophos -95.47 -1.53 962 81.06 0.92 Dinaline 30.32 0.26 965 47.88 0.42 Homocysteine thiolactone -96.34 -1.61 968 69.94 0.70 Oxomethionine sodium -96.96 -1.69 971 Hyperoside 99.04 2.16 Methioninol -98.68 -2.03 973 LNO6-22 12.10 0.10 Succinyl-Methionine -94.82 -1.47 975 84.21 1.00 Aminopromazine -26.13 -0.22 978 19.68 0.16 N-Butylscopolammonium Bromide -37.57 -0.32 981 89.85 1.19 Diisopromine -6.26 -0.05 983 96.48 1.63 Emepronium Bromide -41.22 -0.35 986 93.52 1.38 Hymecromone 3.16 0.03 987 89.92 1.19 Arifen -99.95 -3.36 992 76.36 0.82 Tio-Urasin -97.66 -1.80 996 96.20 1.60 Selectan -74.03 -0.77 999 98.63 2.02 Phosphinothricin -99.83 -2.86 1003 96.23 1.60 Nitrofurylather -87.36 -1.09 1006 97.32 1.75 Arsanilic acid -97.82 -1.83 1009 97.07 1.71 Bismuth Cevitamate -91.59 -1.27 1012 98.14 1.90 1013 38.97 0.34 1014 61.16 0.58 1015 33.00 0.28 1016 43.49 0.38 1017 41.38 0.36 1018 15.97 0.13 1019 23.34 0.19 1020 1.35 0.01 1021 -6.31 -0.05 1022 63.62 0.61 1023 6.29 0.05 1026 Echinocandin D 98.57 2.00 1027 Aculeacin A 94.28 1.43 1030 99.95 3.33 1034 Papulacandin B 99.57 2.49 1037 Chaetiacandin 99.69 2.63 1038 Polyoxin A -3.33 -0.03 1042 Nikkomycin Bz 51.88 0.47 1046 Pradimicin D 99.97 3.64 1047 Pradimicin E 99.98 3.75 1050 Pradimicin N 99.93 3.23 1054 Pradimicin M 99.96 3.43 1057 Mer-WF3010 99.59 2.51 1058 Fusacandin 99.72 2.67 1062 2-Hydroxyrustmicin -46.20 -0.40 1065 Polyoxins H -15.08 -0.12

Table SM4. Cont. no.a name ΔP%b Scorec name ΔP%b Scorec Test Active Group Test Inactive Group 1069 Nikkomycins Bz 32.50 0.28 1073 Nikkomycins Rz 73.35 0.76 1074 Nikkomycins X 42.58 0.37 1077 Nikkomycins Kx 30.95 0.26 1081 Nikkomycins Rx 80.11 0.90 1084 Micafungin 100.00 4.38 1087 Ravuconazole 99.29 2.29 aThe structures of these compounds is also given as Supporting Information. bResults of the classification: P %=[P(Active)-(Inactive)]x100. cScores obtained using the canonical analysis.

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