ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs
We introduce the ForceGen method for 3D structure generation and conformer elaboration of drug-like small molecules.
Practical applications of matched series analysis
This paper, co-authored with our colleagues at NextMove Software, explores applications of Matched Series Analysis within StarDrop’s Nova module to…
Extrapolative prediction using physically-based QSAR
Surflex-QMOD integrates chemical structure and activity data to produce physically-realistic models for binding affinity prediction.
Breaking free from chemical spreadsheets
This article explores the benefits of a more intuitive and flexible approach to viewing and interacting with drug discovery data,…
Addressing toxicity risk when designing and selecting compounds in early drug discovery
Summary In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application…
From UK-2A to florylpicoxamid: active learning to identify a mimic of a macrocyclic natural product
Scaffold replacement as part of an optimisation process that requires maintenance of potency, desirable biodistribution, metabolic stability, and considerations of synthesis at very large scale is a complex challenge.
Predicting routes of Phase I and II metabolism based on quantum mechanics and machine learning
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.
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).
Predicting regioselectivity of AO, CYP, FMO and UGT metabolism using quantum mechanical simulations and machine learning
This paper describes the prediction of the regioselectivity of metabolism by AOs, FMOs and UGTs for humans and CYPs for three preclinical species.
Guiding selection and design in hit-to-lead
The objective in this example is to identify one or more high quality chemistries for progression to detailed in vitro…
