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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Simon Thomas studied Chemistry at Oxford University, followed by several years in the fledgling computer software industry as a scientific programmer and consultant. His Ph.D. training and postdoctoral research were conducted in the fields of Metabolic Control Analysis, and computer simulation of the behaviour of biochemical pathways: fields that are today part of the discipline known as Systems Biology. This was followed by a year as a lecturer in Biochemistry at Brunel University. He joined Cyprotex in 1999, where he is responsible for the development of predictive in silico methods in the company, predominantly in the area of physiologically based pharmacokinetic (PBPK) modeling for the prediction of in vivo pharmacokinetics in humans and pre-clinical species. During this period, his team have developed Cloe® PK and Cloe® Predict HIA, innovative physiologically-based models for prediction of pharmacokinetics during early drug discovery.
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PBPK Modelling for the Integration of ADME Data During Early Drug Discovery
Simon Thomas, Cyprotex Discovery Ltd
Physiologically based pharmacokinetic (PBPK) modelling provides a powerful means of integrating ADME and physicochemical data to predict in vivo pharmacokinetics in humans and pre-clinical animals. Predictions of pharmacokinetics (PK) from ADME data can enhance the ability to select compounds that are most likely to have appropriate PK in vivo. The determination of physicochemical and ADME properties during early drug discovery ('early ADME data') enables PK prediction to be performed at any stage from lead identification onwards. PK prediction thus serves to integrate the data from various ADME/physchem screens – whether in vitro or in silico – greatly increasing their value over and above that of the raw data alone.
In this workshop, the focus will be on understanding the fundamentals of PBPK modelling, the use of appropriate ADME and physicochemical data as inputs, and the utilisation of results during early drug discovery. For case study investigation of various aspects of PK prediction, participants will have access to Cloe® PK and Cloe Predict® HIA (Human Intestinal Absorption) software. These are powerful, yet intuitive, web-based programs using PBPK models for PK prediction. Their simple data inputs and comprehensive reporting make them suitable, not only for ADME/PK scientists, but also for medicinal chemists and biologists.
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