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.
| Programme | ||
| 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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