9th International Conference on Chemical Structures

June 5-9 2011, Noordwijkerhout
The Netherlands


Keynote Address, CSA Trust Mike Lynch Award

The intermediary reloaded - On the need for a "Go-Between" to information users and producers
Engelbert Zass, ETH Zurich

Structure-Activity and Structure-Property Prediction

Beyond filters: assessing ADMET risk for multi-objective drug development
Robert D Clark, Simulations Plus, Inc.

SeeSAR: see your structure-activity relationships
Jos Lommerse, MSD

Real world application of proteochemometric modeling for the design of enzyme inhibitors and ligands of G-protein coupled receptors
Gerard JP van Westen, Leiden University / LACDR

QSAR Workbench: enabling best practices in large scale model building
Stephen D Pickett, GlaxoSmithKline

Using AutoQSAR to select the most predictive modeling methods
Sarah L Aaron, Accelrys/AstraZeneca

What should we make next?
Mark Mackey, Cresset BioMolecular Discovery Ltd

DrugscoreMaps – a graphical method for SAR analysis, active/inactive separation, binding mode analysis and docking pose evaluation using proteinligand interaction fingerprints
Oliver Koch, Intervet Innovation GmbH

Mining of emerging structural patterns for identification of toxicophores
Richard J Sherhod, University of Sheffield

Which substructures are interesting?
Jeroen Kazius, Curios-IT

Structure-Based Drug Design and Virtual Screening

Global free energy scoring functions based on distance-dependent atomtype pairs
Christian Kramer, Novartis Institutes for BioMedical Research

Development and validation of an in silico scaffold hopping protocol for identifying novel kinase inhibitors
Sarah R Langdon, The Institute of Cancer Research

Snooker: target-focused library selection using structure based pharmacophores
Marijn Sanders, Radboud University Nijmegen

Cavity Knowledge Acceleration (CavKA) – metamorphosis in automatic pharmacophore elucidation
Florian Koelling, University of Technology Braunschweig

3D pharmacophore searching against ten trillion combinatorially accessible compounds
Qiang Zhang, Boehringer Ingelheim Pharmaceuticals, Inc.

Learning from the best: utilizing knowledge-based protein validation scores in receptor-ligand complex prediction
Sander B Nabuurs, Radboud University Nijmegen

Analysis Of Large Chemistry Spaces

Pharmacophoric space: do targets segregate?
Andrea Zaliani, Evolvus

Extraction of useful bioisostere replacements from the PDB
Tina Ritschel, Radboud University Nijmegen

PubChem3D: diversity of shape space
Evan Bolton, U.S. National Center for Biotechnology Information (NCBI)

Comparison and visualization of large chemical spaces using unsupervised classification techniques
Alexander Böcker, Evotec AG

WizePairZ: auto-curation of matched molecular pairs
David Wood, AstraZeneca

Mining for context-sensitive matched molecular pairs and bioisosteric replacements in large corporate chemical databases
George Papadatos, Eli Lilly

On the exclusion of unwanted chemical patterns from large fragment spaces
Hans-Christian Ehrlich, University of Hamburg

NCI/CADD Chemical Identifier Resolver: Indexing and Analysis of Available Chemistry Space
Markus Sitzmann, National Cancer Institute (NCI)


ARChem route designer: the application of automated retrosynthetic rule generation to synthesis planning
Anthony P Cook, University of Leeds

De novo design of synthetically feasible compounds using reaction vectors and evolutionary multiobjective optimization
Benjamin C Allen, University of Sheffield

Improving metabolite identification with chemoinformatics
Julio E Peironcely, Leiden University

Efficient matching of multiple chemical subgraphs
Roger A Sayle, NextMove Software

Dealing with Biological Complexity

Targeting natural products for drug discovery by mining biomedical information resources
Eugene Muratov, University of North Carolina

Identifying and quantifying drug promiscuity by correlating ligand and target shape similarities
Violeta I Perez Nueno, INRIA Nancy – Grand Est (LORIA)

A knowledge-based approach to assessing the target promiscuity of chemical fragments
Xavi Jalencas, Institut Municipal d'Investigació Mèdica

Combining global and local measures for druggability predictions
Andrea Volkamer, University of Hamburg