HOME- Bryn Mawr Conference
- Workshops & Training
- 2010 Oxford (Discovery)
- 2010 Oxford (ADMET)
- Hardy, B
- Hardy, L
- Jeliazkova, N
- Judson, R
- Leahy, D
- Li, J
- Myatt, G
- Rydberg, P
- Tsaioun, K
- Wiseman, J
- Bursary Award
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- 2009 Oxford (Discovery)
- 2009 Oxford (ADMET)
- 2008 Oxford
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Glenn J. Myatt, Ph.D., is Chief Scientific Officer at Leadscope. Dr. Myatt has worked in this field for over 17 years. He has a B.Sc. in Computing, an M.Sc. in Knowledged Based Systems, and a Ph.D. in Chemoinformatics from the University of Leeds. He has completed several post-doc positions and was one of the founders of Leadscope in 1997, where he has worked in a variety of scientific and business positions. Dr. Myatt has published over 12 articles, has regularly spoken at international meetings, and has written two books.
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Using Database Look-ups, Read Across and Predictive Models to assess the Toxicity of Compounds
Glenn Myatt (Leadscope)
This workshop will review methods for assessing the potential toxicity of compounds using a combination of in silico methods. Sources of toxicology information will be described and methods for integrating such data will be discussed. This will include the use of the public ToxML data exchange format for integrating toxicology databases from a variety of sources. Common approaches for searching these databases include database look-ups and searching for chemical analogs. We will use the Leadscope software for hands-on experience of searching toxicology databases. Looking up information by chemical name or IDs along with different structure searching methods (exact, family, substructure, and similarity) while simultaneously searching over toxicity fields will be presented. Analysing the chemical and toxicity data will be demonstrated with exercises, along with approaches to viewing the information for read across purposes. Where there is no information on a specific chemical or any close analogs a number of approaches to predicting its toxicity will be reviewed, including alert-based methods and QSAR models. These approaches will be described, along with methods and issues to consider when preparing data for data mining alerts or building prediction models. The Leadscope software will be used for preparing datasets for analysis, identifying structural alerts, and building QSAR models. These models will be built with a variety of QSAR properties and substructural features. Partial logistic regression methods will be used to model categorical data and partial least squares regression will be used to build continuous data models. Methods for selecting features and refining model performance will be described. Issues concerning how to assess the applicability domain for the models as well as model transparency will be reviewed. The Leadscope software will be used to create predictive toxicity models, to explore issues concerning building and applying the models, and will be used by the class work groups for application on their workshop case studies.
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