by chodges | Dec 18, 2023 | General, Metabolism, Publications and presentations
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecules Predicting metabolism at an early stage is important in maximising the chance of a drug’s success. However, accurate, useful models can be...
by chodges | Nov 15, 2023 | General, Metabolism, Publications and presentations
Predicting routes of Phase I and II metabolism This peer-reviewed paper in Xenobiotica describes a new method to determine the most likely experimentally-observed routes of metabolism and metabolites based on our WhichP450, regioselectivity and new WhichEnzyme model....
by chodges | May 26, 2023 | General, Metabolism, Publications and presentations
Predicting SULT metabolism This new peer-reviewed paper in the Journal of Chemical Information and Modeling describes a model to predict whether a particular site on a molecule will be metabolised by cytosolic sulfotransferase enzymes (SULTs). The paper builds on...
by mchenery | Apr 27, 2023 | General, Metabolism, Publications and presentations
M. Öeren, P. A. Hunt, M. D. Segall Introduction Predicting sites of metabolism (SoM) enable chemists to be more efficient in optimising the structure of new chemical entities and helps them to identify potentially toxic metabolites early in a project. Historically,...
by Marina Chenery | Mar 31, 2023 | Drug Discovery Applications, Publications and presentations
Application of the Alchemite deep-learning methodology to categorical modelling of PK endpoints – ACS National Meeting, 2023 Presentation slides on the Application of the Alchemite deep-learning methodology to categorical modelling of PK endpoints.Charlotte...
by Marina Chenery | Mar 28, 2023 | Drug Discovery Applications, Publications and presentations
Reaction Based Enumeration: Lessons learned in designing a workflow that chemists want to use – ACS National Meeting, 2023 Presentation slides on Reaction based enumeration: Lessons learned in designing a workflow that chemists want to use.Tamsin Mansley gave...