Name: Bhavesh Ladumor M.Pharm SEM III Medical Chemistry Enl.no:- 142020814001 Important websites for Project (Ctrl + Click to follow Link) Ligand Database and Target Database 1. http://www.drugbank.ca/ 2. Chembl ( https://www.ebi.ac.uk/chembl/ ) 3. Pubchem open chemistry database( http://pubchem.ncbi.nlm.nih.gov/search/ ) 4. http://www.rcsb.org/pdb/home/home.do 5. http://www.guidetopharmacology.org/ 6. Guide to pharmacology 7. Protein drugbank 8. Protein database 9. Bindingdb( https://www. bindingdb .org/) 10.http://www.uniprot.org/uniprot/P31645 11.Transporter classification database 12.www.sussex.ac.uk (drug discovery) 13.www.tdrtarget.org 14.www.biostar.org 15.www.genome.jp 16. www. chemspider .com 17.http://www.inchem.org/ 18.http://www.proteinmodelportal.org/ 19. www. phosphosite .org/ 20.swissmodel.expasy.org/ 21.http://swissmodel.expasy.org/ 22.http://www.asinex.com/ 23.http://www.chembridge.com/index.php 24.http://www.chemdiv.com/ 25.http://www.enamine.net/ 26.http://www.lifechemicals.com/ 27.http://www.dddc.ac.cn/pdtd/ 28.http://www.dddc.ac.cn/tarfisdock/ 29.http://www.rsc.org/ 30.http://accelrys.com/products/databases/bioactivity/mddr.html 31.http://zinc.docking.org/ 32. Articles / Literature Review / Journal 1. http://www.ncbi.nlm.nih.gov/pubmed 2. http://www.ncbi.nlm.nih.gov/pmc/ 3. http://www.ncbi.nlm.nih.gov/pmc/journals/ 4. http://www.ncbi.nlm.nih.gov/pcassay/ 5. http://www.sciencedirect.com/ 6. http://benthamscience.com/journal/browse-by-title.php? alphacode=A&pcount=1 7. http://benthamopen.com/ 8. https://scholar.google.ca/ 9. http://pubs.acs.org/ 10.http://www.benthamdirect.com/ 11.http://delnet.nic.in/ 12.http://sci-hub.org/ 13.http://www.springer.com/in/ 14.http://onlinelibrary.wiley.com/ 15.http://informahealthcare.com/ 16.http://pubs.rsc.org/ 17.http://www.rsc.org/ 18.http://indianscience.in 19.http://www.wileyindia.com/chemistry-textbooks 20.http://www.academicinfo.net/subject-guides 21.http://www.archives.gov/research/catalog/ 22.http://www.base-search.net/ 23.http://www.citeulike.org/ 24.http://eric.ed.gov/ 25.http://library.ucr.edu/view/infomine 26.http://www.refseek.com/# 27.http://discovery.ucl.ac.uk/ 28.http://www.cas.org/products/scifinder 29. Pharmacophore 1. http://accelrys.com/products/discovery- studio/pharmacophore.html 2. http://www.inteligand.com/ligandscout/ 3. http://www.schrodinger.com/ProductDescription.php? mID=6&sID=16&cID=0 4. http://www.chemcomp.com/MOE- Molecular_Operating_Environment.htm 5. http://zincpharmer.csb.pitt.edu/ 6. www. pharmacophore journal.com/ 7. Software Download 1. www. schrodinger.com 2. www. vlifesciences .com 3. https://www.chemcomp.com/ 4. http://accelrys.com/ 5. http://59.78.96.61/pharmmapper/ 6. Complete Drug Design and Discovery 1. http://www.click2drug.org/ 2. http://www.swissdock.ch/ 3. http://www.swissparam.ch/ 4. http://www.swisssidechain.ch/ Bioisoterism 1. http://www.swissbioisostere.ch/ Target Prediction 2. http://www.swisstargetprediction.ch/ Databases ZincDatabase, ChEMBL, Chemspider, Bingo, JChemforExcel, ChemDif, Pro teinDataBank(PDB), BindingM"AD MotherOfAllDatabase),LigandProteinDat aBase(LPDB), $$D, %$&$C', SMPDB, ((( Chemical databases Zinc Database( C)rated collection of commerciall* a+ailable chemical compo)nds, ,ith -D coordinates, provided by the %hoichet Laboratory in the Department of Pharmace)tical Chemistr* at the .ni+ersit* of California, %an /rancisco .C%/!( ChEMBL( C)rated database of small molec)les. &ncl)des interactions and f)nctional efects of small molecules binding to their macromolecular targets, and series of dr)g disco+er* databases. Chemspider( Collection of chemical comp)nds maintained by the 0o*al %ociety of Chemistr*( &ncl)des the con+ersion of chemical names to chemical str)ct)res, the generation of %M&LE% and &nCh& strings as ,ell as the prediction of many ph*sicochemical parameters. CoCoCo( /ree suite of m)lticonformational molecular databases for 'igh1$hro)ghp)t 2irt)al %creening( &t has single and m)lti conformer databases prepared for '$2% in diferent formats like Phase, Catalyst, .nity and %D/( Provided by the Department of Pharmace)tical %ciences of the .ni+ersity of Modena and 0eggio Emilia( Dr)gBank( Bioinformatics and cheminformatics reso)rce combining detailed dr)g i(e( chemical, pharmacological and pharmace)tical! data ,ith comprehensi+e dr)g target i(e( se3)ence, str)ct)re, and path,a*! information( #llo,s searching for similar compo)nds. P)bChem( Database of chemical compo)nds maintained by the 4ational Center for Biotechnology &nformation 4CB&!, along ,ith bioassa*s results. #llo,s similar compo)nds search 5D and -D!( P)bChem Mobile( /ree application to search P)bChem databases )sing chemical names, synonyms, and ke*,ords. /or #ndroid( $CM( /ree small molec)lar database on traditional Chinese medicine, for virt)al screening( &t is currently the ,orld6s largest $CM database, and contains 7896999 compo)nds, ,ith -D mol5 and 5D cdx files, ,hich passed #DME$ filters. Mcule database( Commercial database of commercially a+ailable small molecules. #llo,s filtering by chemical supplier data stock a+ailabilit*, price, deli+ery time, chemical s)ppliers, catalogs, minim)m p)rit*, etc.! and export the ,hole Mcule database incl)ding supplier and proc)rement related properties. 0ed)ced prices for academic. Provided by Mcule( ;"MB#$( ;orld of Molec)lar Bioactivit*!( Database of --7,<85 entries 5=<,5>= )ni3)e %M&LE%!, representing 7,?== )ni3)e targets, ,ith bioactivity annotations. Compiled by %)nset Molecular Disco+er* LLC( #ppro+ed Dr)gs( $he #ppro+ed Dr)gs app contains o+er a tho)sand chemical str)ct)res and names of small molecule dr)gs appro+ed b* the .% /ood @ Dr)g #dministration /D#!( %tr)ct)res and names can be bro,sed in a list, searched b* name, filtered by str)ct)ral feat)res, and ranked by similarit* to a )ser1dra,n str)ct)re( $he detail vie, allo,s vie,ing of a -D conformation as ,ell as ta)tomers. %tr)ct)res can be exported in a +ariety of ,a*s, e(g( email, t,itter, clipboard( /or iPad and iPhone( De+eloped by Molecular Materials &nformatics, &nc. Chem%pider Mobile( #llo,s searching the Chem%pider chemical database, provided by the 0o*al %ociety of Chemistr*( Compo)nds can be searched by str)ct)re or by name, and bro,sed ,ithin the app( 0es)lts can be examined b* A)mping to the ,eb page( %earch str)ct)res are dra,n )sing the po,erf)l MMD% molec)lar diagram editor( /or iPad( Provided by Molecular Materials &nformatics, &nc. e1Dr)g-D( Database mirroring the current content of the .(%( pharmacopeia of small dr)gs. Contains 7B-- molecular str)ct)res ,ith a molec)lar ,eight C 5999 last )pdateD /ebr)ary 5975!( Provides %D files single conformer, ta)tomers or m)ltiple conformers)( Maintained by the &nstit)t de Pharmacologie MolEc)laire et Cell)laire, /rance( ChemDBFChemical%earch( /ind chemicals b* +ario)s search criteria( %tr)ct)ral Database C%D!( 0epository for small molecule cr*stal str)ct)res in C&/ format( $he C%D is compiled and maintained by the Cambridge Crystallographic Data Centre %P0E%& ,eb( &ntegrated database containing o+er <(8 million molec)les, >(7 million reactions, =B<,999 references and 7=>,999 patents co+ering the *ears 7?8> 1 599?( De+eloped by &nfoChem( MMsI4C( Database of non1red)ndant, annotated and biomedicall* rele+ant chemical str)ct)res. &ncl)des the anal*sis of chemical properties, such as ionization and ta)tomerization processes, and the in silico prediction of 5> important molecular properties in the biochemical profile of each str)ct)re( MMsI4C s)pports +ario)s types of 3)eries, incl)ding substr)ct)re 3)eries and the no+el 6molec)lar scissoring6 3)er*( MMsI4C is interfaced ,ith other primar* data collectors, such as P)bChem, Protein Data Bank PDB!, the /ood and Dr)g #dministration database of appro+ed dr)gs and Z&4C( provided by the C0%> 1 Bioinformatics Laborator*, Parco %ardegna 0icerche, &tal*( Z&4Click( Z&4Click is a database of triaGoles generated )sing existing alkynes and azides, synthesizable in no more than three synthetic steps from commercially a+ailable prod)cts. $his resulted in a combinatorial database of o+er 7= million of 7,>1dis)bstit)ted17,5,-1triazoles Molecular ;eight C 7999!, each of ,hich is easil* synthesizable, b)t at the same time ne, and patentable( Provided by the .ni+ersitH degli %t)di del Piemonte "rientale I#( #+ogadroI( %P0E%& mobile( iPod, iPhone and iPad application providing direct access to Chem0eact, a subset of the %P0E%& str)ct)re and reaction database, ,hich contains more than >99,999 )ni3)e reaction t*pes and the related references. De+eloped by &nfoChem( M"0E( M"bile 0Eagents)( Mobile app, for iphone, ipad and android, ,hich gi+es access to o+er ? million molecules and 7= million chemical prod)ct +ariations ofered by B= diferent s)ppliers. Can search reagents by name, form)la or b* dra,ing a chemical str)ct)re( &t is possible to limit the search to specific suppliers, bookmark the search res)lts, and export small sdfiles. #llo,s con+erting a pict)re of a chemical str)ct)re taken from the iPhone camera into a str)ct)rall* searchable molecule )sing "%0# "ptical %tr)ct)re 0ecognition #pplication!( JJB( Jinase Jno,ledgebase!( Database of kinase str)ct)re1activity and chemical synthesis data( De+eloped and maintained by Eidogen1%ertant*, &nc( iJinase .ni+ersal( iPadFiPhone application providing sample str)ct)re activity data from Eidogen1 %ertant*6s Jinase Jno,ledgebase JJB!( Exists in a Pro +ersion iJinasePro!( D.D(E( Database of .sef)l Deco*s: Enhanced!( D.D1E is designed to help test docking algorithms by providing challenging deco*s.