Peer-reviewed study published in Xenobiotica describes an innovative new method that predicts the routes and products of Phase I and II metabolism with high sensitivity and greater precision than
other approaches
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.
This script enables you to search EnamineStore, a database of commercially available compounds. This will return details about the availability of…
Backed by six years’ research, the new StarDrop Metabolism module combines quantum mechanics and machine learning to better predict the metabolic fate of drug candidates.
Systematic optimisation of large macrocyclic peptide ligands is a serious challenge. Here, we describe an approach for lead optimisation using the PD-1/PD-L1 system as a retrospective example of moving from initial lead compound to clinical candidate.
This paper describes a model to predict whether a particular site on a molecule will be metabolised by cytosolic sulfotransferase enzymes (SULTs).
Introduction Predicting sites of metabolism (SoM) enable chemists to be more efficient in optimising the structure of new chemical entities…
This paper describes the prediction of the regioselectivity of metabolism by AOs, FMOs and UGTs for humans and CYPs for three preclinical species.
In this webinar, we discuss Alchemite™, a novel deep learning approach, and its application to optimising kinase profiling programmes. The…
This webinar describes example applications of multi-parameter optimisation to find high-quality lead compounds.
Methods for modelling two enzyme families, flavin-containing monoxygenases (FMOs) and uridine 5′-diphospho-glucuronosyltransferases (UGTs), to predict reactivity to drug metabolism.
The dissociation of a proton from a heteroatom has a significant influence on the charge distribution and interactions of a…
In this webinar, presented by our guest, Dr. Franca Klingler from BioSolveIT, we learn how novel search algorithms have been…
Introduction Existing computational models of drug metabolism are heavily focused on predicting oxidation by cytochrome P450 (CYP) enzymes, because of…
Introduction The increasing occurrence of multidrug-resistant bacteria is one of the major global threats to human health. Design of new…
This paper describes the underlying methods and validation of the WhichP450 model, which predicts the most likely Cytochrome P450 isoforms…
This paper, co-authored with our colleagues at NextMove Software, explores applications of Matched Series Analysis within StarDrop’s Nova module to…
This peer-reviewed article, published in the Journal of Medicinal Chemistry, describes how identifying sensitive criteria can highlight new avenues for exploration, and assist us in avoiding missed opportunities
This article describes the underlying methods, validation and example applications of the most recent models of Cytochrome P450 metabolism in…
