GCC 2015 – 11th German Conference on Chemoinformatics Posterlist P01 Towards a unified natural products library from African medicinal plants F. Ntie-Kang, Buea/CM, S. Günther, Freiburg/DE, W. Sippl, Halle/DE, L. M. Mbaze, Douala/CM P02 Application of computer modeling in the evaluation of naturally occurring anticancer compounds from African flora F. Ntie-Kang, Buea/CM, C. V. Simoben, Buea/CM, L. L. Lifongo, Buea/CM, L. M. Mbaze, Douala/CM, W. Sippl, Halle/DE P03 Knowledge base development for the prediction of acute aquatic toxicity of chemicals F. Ntie-Kang, Buea/CM, P. Judson, Harrogate/GB P04 Modeling of the influence of oxygen and N2O on the chemical stage of radiobiological mechanism using Petri Nets J. Barilla, Usti nad Labem/CZ, M. V. Lokajicek, Prague/CZ, H. Pisakova, Prague/CZ, P. Simr, Usti nad Labem/CZ P05 Prediction of the functional properties of electroceramic materials using chemoinformatics approaches N. Kireeva, Moscow/RU, A. Petrov, Moscow/RU, D. Ostroumov, Moscow/RU, V. P. Solov, Moscow/RU, S. Ovchinnikova, Moscow/RU, A. Medvedeva, Moscow/RU, V. S. Pervov, Moscow/RU P06 A new benchmarking dataset for conformer ensemble generators N. O. Friedrich, Hamburg/DE, K. Sommer, Hamburg/DE, J. Kirchmair, Hamburg/DE, M. Rarey, Hamburg/DE P07 3D-Matched Molecular Pairs – what can we use it for? E. Proschak, Frankfurt/DE, J. Weber, Frankfurt/DE, D. Moser, Frankfurt/DE, L. Kalinowski, Frankfurt/DE, J. Achenbach, Frankfurt/DE P08 Examining the diversity of large collections of building blocks in 3D M. Mackey, Litlington/GB, T. Cheeseright, Litlington/GB P09 Development of a multivariate chemometric method for the characterization of micro plastics in the marine environment G. Renner, Krefeld/DE, T. C. Schmidt, Essen/DE, J. Schram, Krefeld/DE, M. Egelkraut-Holtus, Duisburg/DE, A. van Oeyen, Bocholt/DE P10 Price of reagents Vs. Chemical Space: Insights From The European Lead Factory Project T. Kalliokoski, Dortmund/DE P11 Next-Generation Technologies in Cheminformatics D. Fourches, Raleigh/US P12 Virtual screening of Trypanosoma Inhibitors from Nigeria N.J. Nwodo, Nsukka-Enugu/NG, A. Ibezim, Nsukka-Enugu/NG, C. J. Mbah, Nsukka-Enugu/NG, M. U. Adikwu, Nsukka-Enugu/NG P13 Reaction driven molecular invention: Generating synthetically feasible design ideas A. Steudle, München/DE, B. Masek, St.Louis/US, S. Nagy, St.Louis/US, D. Baker, St.Louis/US, F. Soltanshahi, St.Louis/US, R. Dorfman, St.Louis/US, K. Dubrucq, St.Louis/US P14 SCUBIDOO: A large, yet screenable and easily searchable database of computationally created chemical compounds with a high likelihood of synthetic tractability F. Chevillard, Marburg/DE, P. Kolb, Marburg/DE P16 High-throughput docking using constraints: Development and application of a GOLD python wrapper for automated virtual screening workflows. H. Patel, Dortmund/DE, O. Koch, Dortmund/DE P17 Computation and optimization of complex formation thermodynamics by a solute-solute integral equation theory F. Mrugalla, Dortmund/DE, S. M. Kast, Dortmund/DE P18 Knowledge Mining by Structure Search of Unstructured Data J. Lee, Burlington/US P19 The CSD Python API C. Schaerfer, Cambridge/GB, I. Giangreco, Cambridge/GB P20 Understanding the functional efficacy profiles of GABA α-1/α-2 selective modulators Q. U. Ain, Cambridge/GB, J. E. Fuchs, Cambridge/GB, R. M. Owen, Cambridge/GB, K. Omoto, Cambridge/GB, R. Torella, Cambridge/GB, D. Pryde, Cambridge/GB, R. Glen, Cambridge/GB, A. Bender, Cambridge/GB P21 On our Way to the Automated Search for Ligand-Sensing Cores T. Brinkjost, Dortmund/DE, C. Ehrt, Dortmund/DE, P. Mutzel, Dortmund/DE, O. Koch, Dortmund/DE P22 Metadynamics viewer Metadyn View V. Spiwok, Prague/CZ, P. Hosek, Pargue/CZ P23 Application of an in silico Mechanism-of-Action Protocol to High-Content Cytotoxicity Screening Data L. Mervin, Cambridge/GB, I. Barrett, Cambridge/GB, M. Firth, Cambridge/GB, D. C. Murray, Manchester/GB, L. McWilliams, Manchester/GB, Q. Cao, Boston/US, O. Engkvist, Molndal/SE, A. Bender, Cambridge/GB P24 Mean Information Content (MIC) algorithm – a new approach for fingerprint hybridization and reduction D. Warszycki, Kraków/PL, M. Smieja, Kraków/PL, A. J. Bojarski, Kraków/PL P25 Trypanothione Synthetase and ATP Binding Proteins: An Application of the Ligand-Sensing Cores Concept C. Ehrt, Dortmund/DE, T. Brinkjost, Dortmund/DE, O. Koch, Dortmund/DE P26 The IUPAC InChI Chemical Identifier S. R. Heller, Gaithersburg/US P27 Prediction of various ATP-binding cassette substrates via decision trees and multi-label classification N. Aniceto, Kent/GB, A. Bender, Cambridge/GB, A. Freitas, Kent/GB, T. Ghafourian, Kent/GB P28 Integration of chemical structure and full-text search: MarkLogic goes chemistry V. Eigner-Pitto, Munich/DE P29 A New Method for Binding Site Shape Clustering to Increase Selectivity of PTP1B Ligands A. Naß, Berlin/DE, G. Wolber, Berlin/DE P30 New approach for evaluation of docking results based on hybrid interaction fingerprint and machine learning methods R. Kurczab, Cracow/PL P31 Lessons learned from applying halogen bonding in molecular design - the c-Jun N-terminal kinase 3 (JNK3) as target for sulfur halogen bonds A. Lange, Tuebingen/DE, M. B. Guenther, Tuebingen/DE, M. O. Zimmermann, Tuebingen/DE, S. Hennig, Tuebingen/DE, F. M. Buettner, Tuebingen/DE, C. Schall, Tuebingen/DE, A. Sievers-Engler, Tuebingen/DE, F. Ansideri, Tuebingen/DE, P. Koch, Tuebingen/DE, T. Stehle, Tuebingen/DE, S. A. Laufer, Tuebingen/DE, F. M. Boeckler, Tuebingen/DE P33 Combining various open data sources for P-gp/BCRP selectivity profiling B. Zdrazil, Vienna/AT, F. Montanari, Vienna/AT, G. F. Ecker, Vienna/AT P35 Privileged Scaffolds and conserved Structural Elements in Proteins L. Humbeck, Dortmund/DE, O. Koch, Dortmund/DE P36 Are elastic network models enough? Integration of experimentally derived driving modes in ligand-protein sampling C. Grebner, Mölndal/SE, A. Hogner, Mölndal/SE, J. Ulander, Mölndal/SE, K. Edman, Mölndal/SE, V. Guallar, Barcelona/ES, C. Tyrchan, Mölndal/SE P37 How certain are you? – incorporating assayvariability in the decision process C. Tyrchan, Mölndal/SE, J. Ulander, Mölndal/SE, W. Klute, Mölndal/SE, F. Bergström, Mölndal/SE, C. Kramer, Basel/CH P38 Application of novel machine learning approaches for scoring and ranking of docking poses Q. D. Nguyen, Halle (Saale)/DE, W. Sippl, Haale (Saale)/DE P39 Electronic structure at high solvent pressure P. Kibies, Dortmund/DE, S. Strohfeldt, Dortmund/DE, S. Böttcher, Dortmund/, T. Pongratz, Dortmund/DE, D. Horinek, Regensburg/DE, S. M. Kast, Dortmund/DE P40 DACS: Chronological Development of the commercially available chemical space. B. Rupp, Berlin/DE, R. Al-Yamori, Berlin/DE, M. Lisurek, Berlin/DE, R. Kühne, Berlin/DE P41 RADAR – A research data repository for the “long-tail of science” F. Furtado, Halle (Saale)/DE, K. van den Broek, Munich/DE, L. Wessjohann, Halle (Saale)/DE P42 Class Probability Estimates for Defining an Applicability Domain M. Mathea, Braunschweig/DE, K. Baumann, Braunschweig/DE P43 Global Mapping of Traditional Chinese Medicine (TCM) Into Bioactivity Space and Pathways Annotation Improve Mechanistic Understanding and Discovers Relationships Between Therapeutic Action Sub/Classes S. Z. Mohamad Zobir, Cambridge/GB, X. Fu, Jinan/CN, T.-P. Fan, Cambridge/GB, A. Bender, Cambridge/GB P44 New approaches towards small molecule protein-protein interaction modulators. A. Rudo, Dortmund/DE P45 Optimising MIP Inhibitors via Docking and Molecular Dynamics Simulations M. Kuhn, Würzburg/DE, C. A. Sotriffer, Würzburg/DE P46 Common mechanisms-of-action and molecular targets identified by pairwise associations of compounds based upon BioMAP cellular readouts A. Zoufir, Cambridge/GB, X. Li, San Francisco/US, L. Mervin, Cambridge/GB, E. Berg, San Francisco/US, M. Polokoff, San Francisco/US, A. Bender, Cambridge/GB P47 Will that nitrogen please stop jumping around!?! W. Ihlenfeldt, Königstein/DE P48 The Cactvs KNIME node compiler W. Ihlenfeldt, Königstein/DE P49 Hydration of Amino Acids in Proteins: Analysis of Crystal Structures L. Biedermannová, Prague/CZ, J. Cerný, Prague/CZ, B. Schneider, Prague/CZ P50 Virtual screening and biochemical testing of new M. tuberculosis thioredoxin reductase inhibitors J. Pretzel, Dortmund/DE, O. Koch, Dortmund/DE P51 Homology modelling,molecular dynamics and virtual screening of the mithocondrial sirtuins SIRT4 and SIRT5 Z. Alhalabi, Halle (Saale)/DE P52 QSAR Modeling Independent of Input Tautomers R. Fraczkiewicz, Lancaster/US, M. Waldman, Lancaster/US, R. Clark, Lancaster/US P53 A Proteochemometrics based Approach for Therapeutic Target Prediction N. Shaikh, Mohali/IN, P. Garg, Mohali/IN P54 iScienceSearch - the Internet search engine for chemists & biologists A. Kos, Steinen/DE, H.-J. Himmler, Steinen/DE P55 Chemical Registration and Publishing System (ChemRPS) with Windows Client A. Kos, Steinen/DE, H.-J. Himmler, Steinen/DE P56 Different Readout Mechanisms for Protein-DNA Interactions Investigated with MD Simulations A. Sandmann, Erlangen/DE, H. Sticht, Erlangen/DE, C. Jardin, Erlangen/DE P57 Free Energy Calculations in Fragment Based Drug Design: Applying FEP in Practical Ligand Optimization D. Cappel, Mannheim/DE, T. B. Steinbrecher, Mannheim/DE, M. Dahlgren, New York/US, T. Lin, New York/US, G. Krilov, New York/US, R. Abel, New York/US, R. Friesner, New York/US, W. Sherman, New York/US P59 An In Silico Study to Elucidate Difference in Mechanism of N- glucuronidation of Drugs by UGT1A3 and UGT1A4 S. P. Tripathi, MOHALI/IN P60 What determines docking performance in drug discovery? A case study of PTR1, an anti-parasitic target I. Pöhner, Heidelberg/DE, J. Panecka, Heidelberg/DE, R. C. Wade, Heidelberg/DE P61 SMARTSminer: Interactively mining discriminative patterns S. Bietz, Hamburg/DE, K. Schomburg, Hamburg/DE, M. Hilbig, Hamburg/DE, M. Rarey, Hamburg/DE P62 The use of force field and quantum chemistry based methods to overcome the lack of structural information in PDB structures with very low resolution C. Jaeger, Halle (Saale)/DE, V. Wieczorek, Halle (Saale)/DE, L. Westerhoff, State College PA/US, O.