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In Silico-based Chemogenomics |
InterAction Meeting Session, Bryn Mawr, Philadelphia, USA
Wednesday 15 October 2008
chaired by Fabrice Moriaud (MEDIT) Bio....
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Analysing chemogenomic data is a never-ending learning process as the completion of a huge matrix is sought. In this matrix, ligands/drugs are annotated with experimentally determined binding affinities of protein–ligand complexes and multidimensional biological phenotypes that
reflect biological networks and polypharmacology.
The prediction of targets and off-target binding by in silico chemogenomics leads to challenging predictions: adverse reactions, false-positives in cell-based reporter gene assays and alternative mechanisms of action. The ligand-target space is mostly described by 1-D or 2-D descriptors, though 3-D descriptors are becoming more attractive with the growing number and diversity of available target/ligand complexes. In this session, we invite leading scientists to share their experiences and research in the emerging field of in silico chemogenomics.
Presenters & Discussions Leaders
Charles Andrianjara (Laboratoires Pierre Fabre, France), Chemogenomic Space Exploration: Use of MED-SUMO Tools to Analyse Target and Ligand Space of the Kinome Abstract & Bio....
Joe Eyermann (AstraZeneca), Using Homology Models and Structure-Based Design to Improve the MAO-A Safety Profile of Oxazolidinone Antibacterials Abstract & Bio....
Michael Keiser (UCSF), Drug Repurposing and Side-effect Elucidation by Statistical Chemical Similarity Abstract & Bio....
Brian Marsden (University of Oxford), Doing more than just the Structure – Insights into Kinase Structure and Drug Discovery by Structural Genomics Abstract & Bio....
Alex Tropsha (UNC), Cheminformatics Analysis of Polypharmacological Data
Abstract & Bio....
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