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