10th International Conference on Chemical Structures
10th German Conference on Chemoinformatics

June 1-5 2014, Noordwijkerhout
The Netherlands

Presentations

Keynote Address, CSA Trust Mike Lynch Award

The status of the InChI project
Steve Heller, InChI Trust

Cheminformatics

Enhancing the quality of HTS compound collections through multi-objective analysis
Britta Nisius, UCB Pharma, Belgium

Compiling a medium-size screening library by polypharmacology directed virtual screening
Modest von Korff, Actelion Ltd., Switzerland

Association Mining with Empirical Bayes and the Poisson-Gamma Model
Peter T. Corbett, Royal Society of Chemistry, United Kingdom

Computer assisted identification of green tea metabolites in human urine
Lars Ridder, Wageningen University, Netherlands

A Novel Approach to De Novo Design using Reaction Networks
James E. A. Wallace, University of Sheffield, United Kingdom

Improving substructure screens
Andrew Dalke, Dalke Scientific, Sweden

Generating Small Molecule Conformations from Structural Data
Patrick McCabe, Cambridge Crystallographic Data Centre, United Kingdom

Physicochemical property trends in allosteric and orthosteric binders and their predicted presence in chemical databases
Gerard J. P. van Westen, EMBL-EBI, United Kingdom

Multi-dimensional activity cliff analysis
Mark Mackey, Cresset, United Kingdom

Structure-Based Drug Design and Virtual Screening

Nonadditivity in SAR analysis: It’s not a bug – it’s a feature!
Christian Kramer, University of Innsbruck, Austria

Ligand structures in the Protein Data Bank – can we trust them?
David Sehnal, Masaryk University, Czech Republic

An exploration of the 3D chemical space has highlighted a specific shape profile for the compounds intended to inhibit protein-protein interactions.
Mélaine A. Kuenemann, University Paris Diderot, France

The Motility of Water Molecules – A Statistical Evaluation of Water Molecules Based on Electron Density
Eva Nittinger, University of Hamburg, Germany

How to treat waters in virtual screening? A case study on the Adenosine A2A Receptor
Bart Lenselink, Leiden Academic Centre for Drug Research, Netherlands

WaterFLAP: Fast water prediction, scoring, and docking using GRID Molecular Interaction Fields
Simon Cross, Molecular Discovery Ltd, United Kingdom

Computational Methods Enabling Fragment Based Drug Discovery
Stephen D. Pickett, GlaxoSmithKline, United Kingdom

Application of linear response MM-PBSA and QM/MM-GBSA rescoring for postprocessing of protein-ligand docking poses
Kanin Wichapong, Martin-Luther University Halle-Wittenberg, Germany

Large Scale FEP on Congeneric Ligand Series – Have Practical Free Energy Calculations arrived at Last?
Thomas B. Steinbrecher, Schrodinger GmbH, Germany

Analysis of Large Chemistry Spaces

The Proximal Lilly Collection Initiative: Design, Exploration and Application to Drug Discovery
Christos A. Nicolaou, Lilly Research Laboratories, United States

Screening reaction-pathway driven very large chemical space: Discovery of potent mdm2-p53 antagonist
Alex Dömling, University of Groningen, Netherlands

Large scale classification of chemical reactions from patent data
Gregory A. Landrum, Novartis Institutes for BioMedical Research, Switzerland

Open Patent Data
Anna Gaulton, EMBL-EBI, United Kingdom

Dealing with Biological Complexity

The impact of broad-scale genetic data on drug targets
Josef Scheiber, BioVariance GmbH, Germany

Navigating chemical and biological spaces in the search of novel pharmaceuticals
Paula M. Petrone, Hoffmann-La Roche, Switzerland

Using Information from Historical High-Throughput Screens to Predict Active Compounds
Sereina Riniker, Novartis Institutes for BioMedical Research, Switzerland

PubChem Structure-Activity Relationship Clusters and the Difference between 2-D and 3-D Similarity
Volker D. Hähnke, National Center for Biotechnology Information, United State

Integration of Chemical Information with other Resources

Automatic completion of COSHH risk assessment forms using semantic representation of GHS and CLP regulation
Mark I. Borkum, University of Southampton, United Kingdom

Scientific Lenses over Linked Chemistry Data using BridgeDB and the Open PHACTS Chemical Registration System
Colin R. Batchelor, Royal Society of Chemistry, United Kingdom

Will the real drug targets please stand up?
Christopher Southan, University of Edinburgh, United Kingdom

Large-scale integration of chemical and biological data for drug discovery
Jörg Degen, Hoffmann-La Roche Ltd., Switzerland

Structure-Activity and Structure-Property Prediction

Drug target prediction – comparison of methods
David Evans, Eli Lilly, United Kingdom

Broadening the usefulness of pKa predictions by taking multiple protonation microstates into account
Robert D. Clark, Simulations Plus, Inc., United States

Using Decision trees to rationalize the mechanism-of-action of hypnotics: Assessing predicted sedative effects of marketed drugs in vivo
Georgios Drakakis, Unilever Centre for Molecular Science Informatics, United Kingdom

Existing and Developing Approaches for QSAR Modeling of Mixtures
Eugene Muratov, University of North Carolina, United States