HOME- Bryn Mawr Conference
- Workshops & Training
- 2010 Oxford (Discovery)
- 2010 Oxford (ADMET)
- 2009 Oxford (Discovery)
- 2009 Oxford (ADMET)
- Bassan, A
- Cronin, M
- Hardy, B
- Helma, C
- Hopfinger, T
- Judson, P
- Leahy, D
- Madden, J
- Michielan, L
- Narayanan, D
- Myatt, G
- Obrezanova, O
- Thomas, S
- Zamora, I
- Poster Session
- Bursary Award
- 2008 Oxford
- 2006 Oxford
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Evaluation of Strengths and Weaknesses of QSAR-based Predictive ADMET Workflows
David Leahy (University of Newcastle)
Whereas good quality ADMET data was once difficult to obtain it is now routinely generated alongside drug discovery programs for a significant proportion of compounds of interest and large companies have accumulated datasets for up to 10,000 and more compounds across multiple chemical series and multiple assays. This creates an opportunity for us to explore both generic and local QSAR modelling methods that can be routinely updated as new data is added. The workshop will demonstrate best-practice QSAR modelling approaches using Inkspot Science's online integration platform to simplify access to the best community chemoinformatics and statistical tools. We will also evaluate the strengths and weaknesses of alternative QSAR modelling methods using the competitive workflow methods of the "Discovery Bus", a novel system for automating multiple informatics methods.
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