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
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Philip Judson studied chemistry at the University of Manchester before working on the synthesis of novel herbicides and fungicides for Fisons Ltd at Chesterford Park Research Station near Saffron Walden. When computing started to come into use in chemistry he made a change of career which later led to his becoming Head of Chemical Information and Computing for Schering AG. He was one of the founders of Lhasa Limited, a not-for-profit company specialising in knowledge-based expert systems in chemistry including the widely-used Derek for Windows system for predicting chemical toxicity. He continues to contribute to research and development work at Lhasa Limited in his role as Scientific Advisor. He developed and maintains software for chemical hazard classification and material safety data sheet management, Harmoneus and SafeTEXT, which are supplied by his company Lexeus Limited. His book on the use of knowledge-based methods in chemistry and toxicology, “Not Counting on Computers”, is soon to be published by the Royal Society of Chemistry.
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Knowledge-based Reasoning for the Prediction of Toxicity and Metabolism
Philip Judson (Lhasa Ltd.)
This workshop will look at non-statistical approaches to the prediction of toxicity and metabolism. Programs from Lhasa Limited for predicting toxicity (Derek for Windows) and mammalian metabolism (Meteor) will be used for illustration but the main aim of the workshop will be to explore the scientific case for reasoning-based prediction and its implications for computer methods.
We put trust in reasoning-based prediction in everyday life without even noticing that we are doing it – for example, to prepare for heavy traffic on the way to work if there is to be a test match at a cricket ground en route. Is our innate trust in reasoning methods justified? How objective is scientific thinking? Might there be a place for subjectivity? How do reasoning-based methods compare with statistical ones in terms of scientific validity and reliability? How can you assess the reliability of a qualitative prediction and how satisfactory are the accepted methods for assessing the reliability of statistical predictions?
The workshop will look at how human experts use reasoning to make predictions about chemical toxicity and xenobiotic metabolism, and how some of their thinking has been incorporated into knowledge-based computer programs. Reference will be made to knowledge-based programs for predicting toxicity and metabolism other than those developed by Lhasa Limited, and to some for making predictions in related fields such as ecotoxicity and environmental biodegradation. The extent to which statistical and reasoning-based methods are complementary or contradictory will be discussed.
Workshop participants should gain an understanding of how human knowledge is incorporated into knowledge-based systems and how to judge and compare predictions from reasoning-based and statistical models.
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