Technical Program

Plenary Session
Sunday, 1 June
12:00 - 18:00	Registration
18:00	ORG-1 : Welcome and Introduction Bob Snyder, ICCS Program Chair
18:15	Opening Session - Keynote Address, CSA Trust Mike Lynch Award K-1 : Challenges/opportunities for chemical structure databases in the 21st century Alexander J. Lawson, Elsevier Information Systems, Frankfurt Presentation (2.5 MB)
19:00	Welcoming Reception – Atrium, courtesy of CCDC
20:00	Rijsttafel Dinner – Atrium, courtesy of Chemical Abstracts Service (CAS)
Monday, 2 June
08:30 - 10:30	Informatics for Bridging Between Chemistry and Biology Kimito Funatsu, Presiding
08:30 - 09:00	A-1 : Protein target prediction of toxic molecules identifies toxicological relationships Between proteins Florian Nigsch, University of Cambridge
09:00 - 09:30	A-2 : Exploiting systems chemical biology to predict and understand (un)desired drug effects Josef Scheiber, Novartis Institutes for Biomedical Research Presentation (2.4 MB)
09:30 - 10:00	A-3 : Binding site similarity analysis for the functional classification of the protein kinase family Richard M. Jackson, University of Leeds
10:00 - 10:30	A-4 : Merging high-content screening and in silico approaches for compound profiling and mode-of-action analysis Andreas Bender, Leiden / Amsterdam Center for Drug Research
10:30 - 11:00	Break
11:00 - 15:00	Cheminformatics Lothar Terfloth, Presiding
11:00 - 11:30	B-1 : Performance of common similarity measures in virtual screening and lead-hopping J Christian Baber, Wyeth Research
11:30 - 12:00	B-2 : Maximum unbiased validation (MUV) of ligand based virtual screening Knut Baumann, University of Technology Braunschweig
12:00 - 12:30	B-3 : Molecular similarity by pattern recognition: Fast calculation of 3D pharmacophore resemblence Gerhard Wolber, Inte:Ligand GmbH
12:30 - 13:30	Lunch
13:30 - 14:00	B-4 : Analysis of natural products: Lessons from nature inspiring the design of new drugs Peter Ertl, Novartis Institutes for BioMedical Research
14:00 - 14:30	B-5 : It's all in the bits: Improved database searching with better bits Harold Helson, CambridgeSoft Inc. Presentation (0.4 MB)
14:30 - 15:00	B-6 : Is there a general model for bioactivity? Tudor I. Oprea, University of New Mexico Presentation (0.9 MB)
15:00 - 15:30	Break
15:00 - 19:30	Exhibition & Posters
15:30 - 17:30	Poster Presentations ( odd-numbered poster authors present)
18:30 - 19:30	Reception
19:30 - 21:30	Dinner
Tuesday, 3 June
08:30 - 15:00	Structure-Based Drug Design and Virtual Screening Val Gillet, Presiding
08:30 - 09:00	C-1 : SAMPL: Statistical assessment of the modeling of proteins and ligands A. Geoffrey Skillman, OpenEye Scientific Software
09:00 - 09:30	C-2 : HYDE: An integrated description of dehydration and H-bonding within protein ligand interfaces Gudrun Lange, Bayer CropScience Presentation (1.5 MB)
09:30 - 10:00	C-3 : Specificity scoring Joannis Apostolakis, LMU Munich / MoDeST
10:00 - 10:30	C-4 : Flexophore, a new versatile 3D pharmacophore descriptor Modest von Korff, Actelion Ltd.
10:30 - 11:00	Break
11:00 - 11:30	C-5 : A fragment-based computational protocol at PDB scale - Application to lead-optimization of DFG-out kinase inhibitors Thomas Henry, MEDIT Presentation (0.9 MB)
11:30 - 12:00	C-6 : Can 3D ligand based virtual screening compete with docking? Application of molecular fields to virtual screening with the DUD dataset Mark Mackey, Cresset BioMolecular Discovery Limited Presentation (0.7 MB)
12:00 - 12:30	C-7 : Novel fragment-like PTR1 inhibitors discovered by virtual screening Chido Mpamhanga, Dundee University (Drug Dicovery Unit)
12:30 - 12:45	Group Photo
12:30 - 13:30	Lunch
13:30 - 14:00	C-8 : Fleksy: a flexible approach to induced fit docking Sander B. Nabuurs, Radboud University Nijmegen
14:00 - 14:30	C-9 : Index-driven structure-based virtual screening Jochen Schlosser, Center for Bioinformatics Hamburg (ZBH)
14:30 - 15:00	C-10 : Algorithmic design of ligand binding pockets on protein surfaces Susanne Eyrisch, Center for Bioinformatics, Saarland University
15:00 - 15:30	Break
15:00 - 19:30	Exhibition & Posters
15:30 - 17:30	Poster Presentations (even-numbered poster authors present)
18:30 - 19:30	Reception
19:30 - 21:30	Dinner
Wednesday, 4 June
08:30 - 10:30	Virtual Chemistry Markus Wagener, Presiding
08:30 - 09:00	D-1 : De novo drug design using multi-objective evolutionary graphs Christos Nicolaou, University of Cyprus Presentation (0.6 MB)
09:00 - 09:30	D-2 : Planning organic synthesis using reaction types derived from reaction databases Christof H. Schwab, Molecular Networks GmbH Presentation (0.6 MB)
09:30 - 10:00	D-3 : Knowledge-based de novo design using reaction vectors Hina Patel, University of Sheffield Presentation (0.5 MB)
10:00 - 10:30	D-4 : Recore: Instant 3D scaffold hopping using replacement fragments Peter Richard Oledzki, BioSolveIT Presentation (2.5 MB)
10:30 - 11:00	Break
11:00 - 13:00	Analysis of Large Data Sets Christoph Steinbeck, Presiding
11:00 - 11:30	E-1 : Turns revisited: Clustering turn structures using ESOMs leads to a uniform classification for open, normal and reverse turn families Oliver Koch, The Cambridge Crystallographic Data Centre Presentation (4.0 MB)
11:30 - 12:00	E-2 : Searching fragment spaces with feature trees Uta Lessel, Boehringer Ingelheim Pharma GmbH & Co. KG Presentation (0.3 MB)
12:00 - 12:30	E-3 : Three way comparison of chemical spaces avoiding structure exchange Jens Loesel, Pfizer Presentation (0.4 MB)
12:30 - 13:00	E-4 : Use of data mining to help identify compounds that are unstable in DMSO Jameed Hussain, GlaxoSmithKline Presentation (0.4 MB)
13:00 - 13:00	Box Lunch
13:00 - 23:00	Excursion to Amsterdam, dinner courtesy of Chemical Computing Group (CCG)
Thursday, 5 June
07:30 - 08:30	Hotel Check-out
08:30 - 13:00	Structure-Activity and Structure-Property Prediction Matthias Rarey, Presiding
08:30 - 09:00	F-1 : CypScore - in silico case studies on metabolic stability optimization Andreas H. Göller, Bayer Healthcare AG Presentation (0.9 MB)
09:00 - 09:30	F-2 : SyGMa: combining 2 knowledge and empirical scoring in the prediction of metabolites Lars Ridder, Organon, a part of Schering-Plough Corporation Presentation (0.6 MB)
09:30 - 10:00	F-3 : TopoHERG – A highly selective pharmacophoric classifier for hERG-channel active compounds Britta Nisius, Bayer Healthcare AG Presentation (0.5 MB)
10:00 - 10:30	F-4 : Compound set optimization and sequential screening using emerging chemical patterns Jens Auer, Bonn-Aachen International Center for Information Technology
10:30 - 11:00	Break and Hotel Check-out
11:00 - 11:30	F-5 : Interpretable Activity Models: exploring the limits of pharmacophore and 3D QSAR methods David Anthony Evans, Eli Lilly
11:30 - 12:00	F-6 : QSAR modeller seeks meaningful relationship Craig L. Bruce, University of Nottingham Presentation (1.7 MB)
12:00 - 12:30	F-7 : Rational design of M1-Muscarinic Antagonists using combinatorial transformation Michael B. Bolger, Simulations Plus, Inc. Presentation (1.2 MB)
12:30 - 13:00	F-8 : Structure-activity landscapes: a new way to study a structure-activity relationship John H van Drie, John H Van Drie Research LLC
13:00 - 13:15	Closing Remarks Markus Wagener, ICCS Vice Chair
13:15 - 14:00	Lunch or Box Lunch
13:30 - 14:00	Shuttle buses leave for Schiphol Airport
14:30 - 15:00	Shuttle buses leave for Schiphol Airport

BioSolveIT Workshop
14:00 - 17:00	Interactive Workshop on Virtual Screening and De Novo Design by BioSolveIT GmbH (registration with BioSolveIT required)
17:00 - 17:30	Shuttle bus leaves for Schiphol Airport

Poster Session
P-1 : Discovery Portal - a novel tool to increase productivity, efficiency and transparency across R&D organizations Jaroslaw Tomczak, Accelrys
P-2 : A simple language for conversing between diverse applications Omara Williams, Accelrys
P-3 : The use of stereo descriptors in the context of a structure validation workflow Omara Williams, Accelrys Presentation (1.0 MB)
P-4 : OSIRIS, an entirely in-house developed drug discovery informatics system Thomas L Sander, Actelion Pharmaceuticals Ltd. Presentation (1.9 MB)
P-5 : Scientific database application without borders: Empowering the scientists Man-Ling Lee, Aestel Scientific Information, LLC Presentation (0.9 MB)
P-6 : Diversity oriented virtual compound selection strategy for high throughput screening of potential anticancer agents Gyorgy Dorman, AMRI
P-7 : Investigating false predictions in mutagenicity QSAR models: What are we missing? Catrin Hasselgren, AstraZeneca
P-8 : Selecting druglike pieces for the jigsaw puzzle: towards optimal fragment spaces Christof Gerlach, Bayer Schering Pharma
P-9 : Going on SARfari in the protein kinase data jungle Judith Günther, Bayer Schering Pharma
P-10 : A probabilistic approach to classifying metabolic stability Antonius ter Laak, Bayer Schering Pharma Presentation (0.4 MB)
P-11 : MCS clustering - A hierarchical clustering approach for large data sets Alexander Böcker, Boehringer Ingelheim
P-12 : Comparison of different approaches for cytochrome P450 modeling Paul Czodrowski, Boehringer Ingelheim
P-13 : Mapping of activity class characteristic substructures extracted from random fragment populations Eugen Lounkine, Bonn-Aachen International Center for Information Technology Presentation (0.5 MB)
P-14 : In silico prediction of efflux substrates classification Litai Zhang, Bristol Myers Squibb
P-15 : Digging deep for GOLD - Using buriedness to improve discrimination between actives and inactives in docking Noel M. O'Boyle, Cambridge Crystallographic Data Centre Presentation (0.3 MB)
P-16 : Representation, searching and enumeration of generic structures – From molecules towards patents Szabolcs Csepregi, ChemAxon Ltd.
P-17 : Hierarchical clustering of chemical structures by learned scaffolds Miklos Vargyas, ChemAxon Ltd. Presentation (0.9 MB)
P-18 : Molecular framework based analysis of large chemical spaces Anthony Joseph Trippe, Chemical Abstracts Service Presentation (0.8 MB)
P-19 : Towards automated searching of data in Internet chemical databases Xiaoxia Li, Chinese Academy of Sciences
P-20 : Chemotype bias in virtual screening: the elephant in the room Mark Mackey, Cresset BioMolecular Discovery Limited Presentation (2.5 MB)
P-21 : Rapid property profiling and similarity calculations in large virtual libraries John Mordaunt Barnard, Digital Chemistry Ltd
P-22 : Opportunities for integrating Markush patent searching with drug discovery John Mordaunt Barnard, Digital Chemistry Ltd
P-23 : A mathematically more precise taxonomy and nomenclature for polymers Seymour Benjamin Elk, Elk Technical Associates
P-24 : Indirect drug design using MD for flexible structure alignment application to HIV-1 protease inhibitors Alok Juneja, Freie Universität
P-25 : Optimizing drug classification by feature selection: To bind or not to bind that is the question Ernst-Walter Knapp, Freie Universität
P-26 : Understanding selective CDK4 inhibition through molecular dynamics Nahren Manuel Mascarenhas, Indian Institute of Chemical Biology
P-27 : Extracting chemical CYP proteins interactions from literature using natural language processing methods Dazhi Jiao, Indiana University
P-28 : An infrastructure for data mining public chemical & biological information David J Wild, Indiana University Presentation (1.5 MB)
P-29 : Binding affinity prediction of distinct inhibitors of group-1 and group-2 Neuraminidases (NAs): ArgusLab4/AScore protocol Marija L. Mihajlovic, Institute for Multidisciplinary Research
P-30 : Prediction of novel drug targets in the metazoan parasite schistosoma mansoni Frank Oellien, Intervet Innovation GmbH
P-31 : Performance of different machine learning methods Uwe Koch, IRBM Merck Research Laboratories
P-32 : Assessing and exploiting non-additivity in a structure-activity relationship John H van Drie, John H Van Drie Research LLC
P-33 : CLiDE Pro: A chemical OCR tool Aniko Tunde Valko, Keymodule Ltd.
P-34 : Molecular subgraph mining for analyzing ligand activity classes Julio E. Peironcely, LACDR
P-35 : Frequent Substructure Mining of GPCR ligands Eelke van der Horst, Leiden University
P-36 : Characterization of the inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors and proteochemometric models which are able to predict compound activity against particular target mutants Gerard Jacob Pieter van Westen, Leiden University
P-37 : Consensus modeling of chemical biodegradation pathways ML Patel, Lhasa Limited Presentation (0.4 MB)
P-38 : Scaffold hunter: Exploiting holes in chemical space Stefan Wetzel, Max-Planck Institute for Molecular Physiology
P-39 : Dynamic web application for drug design research Mitchell Scott Chapman, Mesa Analytics & Computing Presentation (1.7 MB)
P-40 : Parallel tiered clustering for large data sets using a modified Taylor’s algorithm John David MacCuish, Mesa Analytics & Computing Presentation (1.2 MB)
P-41 : Ligand-based models for the isoform specificity of Cytochrome P450 substrates Lothar Terfloth, Molecular Networks GmbH
P-42 : Metabolomics approach for determining growth-specific metabolites based on Fourier transform ion cyclotron resonance mass spectrometry Hiroki Takahashi, Nara Institute of Science and Technology
P-43 : Clustering peptidases emplying structural features of their inhibitors Mariusz Milik, Novartis Institutes for Biomedical Research Presentation (0.4 MB)
P-44 : Prediction of cell permeability Paul Selzer, Novartis Institutes for Biomedical Research Presentation (0.3 MB)
P-45 : Validation using the RCSB: Good idea or bad idea? Paul Charles Hawkins, OpenEye Scientific Presentation (0.3 MB)
P-46 : Automated generation of fragment-based rules for mutagenicity prediction Olaf Günter Othersen, Radboud University Nijmegen Presentation (0.9 MB)
P-47 : The detection of new active site conformations using molecular dynamics and rotamer assignments Gijs Schaftenaar, Radboud University Nijmegen
P-48 : Automated extraction of kinase hinge-binding fragments from the protein data bank Dave John Wood, Radboud University Nijmegen
P-49 : Get the best from substructure mining Jeroen Kazius, Research For Charity Foundation
P-50 : The RSC's Project Prospect: identification and reuse of chemistry in publications Richard Kidd, Royal Society of Chemistry
P-51 : In silico studies on P63 as a new drug-target protein Anna Karawajczyk, RUMC
P-52 : QSAR modelling of antineoplastic activities using NIH Roadmap Data Alexey Zakharov, Russian Academy of Medical Science
P-53 : GUSAR: new approach for multiple QSAR Alexey Zakharov, Russian Academy of Medical Science
P-54 : Fast empirical estimates of quantum mechanical descriptors for QSAR/QSPR modeling Robert Fraczkiewicz, Simulations Plus, Inc. Presentation (4.0 MB)
P-55 : The representation, registration, and retrieval of substances with incompletely defined chemical structures Keith T Taylor, Symyx Technologies Inc
P-56 : Exploring synthetically accessible chemical space Keith T Taylor, Symyx Technologies Inc
P-57 : Development and visualization of the drug-likeness model Masamoto Arakawa, The University of Tokyo Presentation (0.7 MB)
P-58 : Reverse analysis and multi-objective optimization of predictive models for polymer properties Shun Goto, The University of Tokyo Presentation (0.1 MB)
P-59 : Development of a new regression analysis method using independent component analysis Hiromasa Kaneko, The University of Tokyo Presentation (0.1 MB)
P-60 : Rule Induction of the site of metabolism by human Cytochromes P450 by data-mining Michio Koyama, The University of Tokyo
P-61 : Dynamic interplay between chemotype, similarity and docking studies: Towards a virtual screening approach for protein kinase B inhibitors Jose L. Medina-Franco, Torrey Pines Institute for Molecular Studies Presentation (9.1 MB)
P-62 : Multi-fusion similarity maps for comparing the chemical space of compound databases Jose L. Medina-Franco, Torrey Pines Institute for Molecular Studies Presentation (0.7 MB)
P-63 : The effect of structural redundancy on virtual screen performance Robert D. Clark, Tripos International Presentation (0.4 MB)
P-64 : Topomer CoMFA for rapid optimization Bernd Wendt, Tripos International Presentation (0.8 MB)
P-65 : Development of an a priori ionic liquid design tool: Integration of a novel COSMO-RS molecular descriptor on neural networks Jose Palomar, Universidad Autónoma de Madrid
P-66 : Radial scan of the electrostatic potential of RNA double helices: An application on tRNA acceptor stems Ray Marcel Marín, Universidad Nacional de Colombia
P-67 : A graph theoretical approach to compare molecular electrostatic potentials Ray Marcel Marín, Universidad Nacional de Colombia
P-68 : Engineering polymer informatics Nico Adams, University of Cambridge
P-69 : Information extraction from the polymer literature Lezan Hawizy, University of Cambridge Presentation (0.9 MB)
P-70 : MeFc and large chemical data sets Hamse Y. Mussa, University of Cambridge
P-71 : Kernel based least squares and large data sets Hamse Y. Mussa, University of Cambridge
P-72 : Molecular spam: Use of a modified spam filter for classification of bioactive molecules and drug target prediction Florian Nigsch, University of Cambridge
P-73 : SPECTRa-T: Machine-based data extraction and semantic searching of chemistry e-theses Joseph Andrew Townsend, University of Cambridge
P-74 : Creating chemo- & bioinformatics workflows: Further developments within the CDK-Taverna project Thomas Kuhn, University of Cologne
P-75 : Protein-Protein interactions as targets for drugs: A view from the binding site Richard M. Jackson, University of Leeds
P-76 : Determinants for selectivity in map kinase inhibitors by computational simulations Nikita Basant, University of Modena and Reggio Emilia
P-77 : Fragment weighting schemes for similarity-based virtual screening: Use of occurrence weighting Shereen Arif, University of Sheffield
P-78 : Effect of data standardization on the clustering of chemical structures Chia-Wei Chu, University of Sheffield
P-79 : Multiobjective optimisation of pharmacophore hypotheses: Bias towards low-energy conformations Val Gillet, University of Sheffield
P-80 : Weighted data fusion with turbo similarity searching to improve chemical similarity searching John Holliday, University of Sheffield Presentation (0.2 MB)
P-81 : Using wavelets to represent GRID fields in virtual screening Richard Martin, University of Sheffield
P-82 : A multiobjective approach to scoring functions for docking Iain Peter Mott, University of Sheffield
P-83 : Neighbourhood behaviour studies for lead optimisation Georgios Papadatos, University of Sheffield Presentation (0.5 MB)
P-84 : Maximum unbiased validation (MUV) datasets for virtual screening by PubChem based chemogenomics data mining Sebastian Georgios Rohrer, University of Technology Braunschweig Presentation (1.6 MB)
P-85 : 3D-Visualization of molecular conformations in the MOGADOC database Jürgen Vogt, University of Ulm
P-86 : Similarity based correction for the predictions of compounds physicochemical properties Andrius Sazonovas, Vilnius University Presentation (0.7 MB)
P-87 : Prediction of ionization constants for complex multicenter electrolytes utilizing proprietary ‘in house’ data Andrius Sazonovas, Vilnius University Presentation (0.7 MB)
P-88 : A novel chemical database for sustainable development of synthesis routes - An instance of developing synthesis routes of quinolone derivatives Kenzi Hori, Yamaguchi University
P-89 : Combinatrial chemistry using theoretical calculations: An application to boric acid catalyzed esterification of phenol Maki Shimeno, Yamaguchi University
P-90 : Calculation of difference of free energy of solvations using the QM/MC/FEP method in chemical reactions Keita Uezu, Yamaguchi University
P-91 : Toward in silico screening using transition state data base for developing new synthesis routes Toru Yamaguchi, Yamaguchi University
P-92 : Tautomer generation. pKa based dominance conditions for generating the dominant tautomers Ferenc Csizmadia, ChemAxon Ltd. Presentation (0.8 MB)
P-93 : Chemical terms – A language for cheminformatics Akos Papp, ChemAxon Presentation (1.1 MB)