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.
| 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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