AutoDock Models for the StarDrop Pose Generation Interface (PGI)

by John.norman | Oct 31, 2022 | Downloads, Scripts/Addons

AutoDock Models for the StarDrop Pose Generation Interface (PGI) From the manuscript “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design”, Miguel García-Ortegón, Sergio Bacallado, et al [J. Chem. Inf. Model. 2022, 62, 3486−3502]¹ have...
Perspectives on Generative Chemistry — Potential and Reality

Perspectives on Generative Chemistry — Potential and Reality

by John.norman | Oct 25, 2022 | Webinars

Perspectives on Generative Chemistry — Potential and Reality Have advances in AI and deep learning reached a threshold whereby generative chemistry methods are redefining drug design? In this webinar, our panel of experts discuss their experiences of method...

Optibrium expands operations in North America for AI and computational drug discovery technologies

by Michelle Harrison | Oct 18, 2022 | News

Optibrium expands operations in North America for AI and computational drug discovery technologies   Establishment of Optibrium Inc. bolsters ongoing strategic Company growth and strenghtens direct US customer support. Dr Tamsin Mansley promoted to President of...

J.Med.Chem publish; Predicting Regioselectivity of AO, CYP, FMO and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning

by John.norman | Oct 17, 2022 | News

J. Med. Chem, publish; Predicting Regioselectivity of AO, CYP, FMO and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning. Mario Öeren,† Peter J. Walton, †, ‡ James Suri, †, § David J. Ponting, ^ Peter A. Hunt, † Matthew D. Segall †   †...

Predicting Regioselectivity of AO, CYP, FMO and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning

by John.norman | Oct 14, 2022 | General, In Silico Modelling, Publications and presentations

Predicting Regioselectivity of AO, CYP, FMO and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning M. Öeren, P. J. Walton, J. Suri, D. J. Ponting, P. A. Hunt, and M. D. Segall, J. Med. Chem. 2022, 65, 20, 14066–1408. DOI:...
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