Publications and Presentations

WhichP450: a multi-class categorical model

This paper describes the underlying methods and validation of the WhichP450 model, which predicts the most likely Cytochrome P450 isoforms responsible for metabolism of a compound. The WhichP450 model makes up part of StarDrop’s P450 module.


Cytochrome P450s are one of the most important enzyme families involved in drug metabolism, and there are seven major isoforms of cytochrome P450. It’s important to know which atoms within your compound might be at risk of metabolism by P450, and by which isoforms. Compounds which are mainly metabolised by a single isoform can suffer from drug-drug interactions, and issue may arise from genetic polymorphisms that would lead to variations in exposure in the general population. 

This study describes a new model to predict which out of the seven main cytochrome P450 isoforms would be the main metabolising isoforms for a particular compound. It demonstrates strong accuracy and improved performance compared to other models.


Citation details

P. A. Hunt, M. D. Segall & J. D. Tyzack, J. Comput.-Aided Mol. Des. 2018, 32, pp537–546

DOI: 10.1007/s10822-018-0107-0


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