Chemoinformatics and SAR - conference papers

This item first appeared in 2008.

London 11 June 2008

Structure-Activity Relationships - how variations between chemical structures relate to measures of their activity - are fundamental to medicinal chemistry and other compound selection and optimisation disciplines.

This meeting focused on applications to chemistry of the following: Chemoinformatics, Fingerprinting, Bioisosterism, Data Pipelining, Data Visualisation, Virtual screening, Similarity/Diversity Analysis, Admet, Auto/Rapid QSAR, and related topics.

Session 1: Introduction - Tools and Applications
10.15   An Overview of Informatics for Chemists (pdf 2.5Mb)
Robert Glen, University of Cambridge, UK
10.55   Automated Predictive Modelling: Modeller’s Utopia, or Fools’ Gold? (pdf 1Mb)
Darren Green, GlaxoSmithKline, UK
11.35   Data KNIME-ing Discovery: Workflows in Medicinal Chemistry (pdf 3.9Mb)
Michael Bodkin, Lilly, UK
Session 2: Visualisation and Analysis
13.45   Computational Approaches for Bioisostere Identification (pdf 700Kb)
James Mills, Pfizer Global Research and Development, UK
14.25   QSAR in Virtual Screening and Lead Optimisation (pdf 2Mb)
Peter Gedeck, Novartis Institute of BioMedical Research, UK
15.05   A Picture Paints a Thousand Words - Visualisation of SAR (pdf 600Kb)
John Cumming, AstraZeneca, UK
Session 3: Prospects, Questions and Answers
16.10   Knowledge-Discovery from Large Scale Chemogenomics Data
John Overington, BioFocus DPI, UK


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