Predicting regioselectivity of cytosolic SULT metabolism for drugs
This paper describes a model to predict whether a particular site on a molecule will be metabolised by cytosolic sulfotransferase enzymes (SULTs).
Summary
The main use of ADMET models, whether in silico or in vitro,tends to be molecule ‘profiling’; identifying compounds which are expected to have poor properties for a particular project. However, there are more uses beyond these basic profiling cases. ADMET models can be used to guide key decisions, informing chemical series selection or compound design.
To make decisions with confidence, both predictions and their uncertainties must be considered, and values compared against pre-defined success criteria. The relationship between compound structure and ADMET prediction should be considered and visualised, to guide any potential redesign of the molecules. This article discusses how to achieve these goals, including a showcase of practical examples.
Citation details
M. D. Segall, E. Champness, O. Obrezanova, C. Leeding, Chemistry & Biodiversity, 2009, 6(11) pp. 2144-2151
DOI: 10.1002/cbdv.200900148
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