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 | Oct 14, 2022 | General, In Silico Modelling, Metabolism, Publications and presentations
This paper describes the prediction of the regioselectivity of metabolism by AOs, FMOs and UGTs for humans and CYPs for three preclinical species. The research extends from previous work developing the StarDrop™ P450 module. Visit the P450 webpage to discover how...
by mchenery | Nov 8, 2021 | Drug Discovery Applications, General, Publications and presentations
This article outlines an open drug discovery competition, help by the Open Source Malaria consortium. Optibrium entered in collaboration with Intellegens. We developed potential anti-malarials by combining our Cerella™ technology and StarDrop™ drug discovery software....