Matched Pairs Neighbourhood Analysis This short video gives an introduction to the Matched Pairs Neighbourhood tool in StarDrop’s Card View. If you are interested in doing a data set-wide matched pairs analysis, see our Matched Molecular Pairs Analysis...
Ligand-based drug design using Surflex eSim 3D This worked example uses StarDrop’s Surflex eSim3D module to assess a small library of compounds for their similarity to known Heat Shock Protein 90 (HSP90) ligands. The library, created by a de novo design process,...
Reaction-based Library Enumeration In this example, we are going to use the reaction-based library enumeration feature in StarDrop’s Nova module to generate a library of virtual compounds. This will be based on pre-defined sets of reagents that will be used to...
AI in early Drug Discovery: From Promise to Practice In this webinar, Jeff Blaney (Senior Director of Discovery Chemistry, Genentech), Darren Green (Head of Cheminformatics & Data Science, GlaxoSmithKline), Julian Levell (Head of Discovery, New Equilibrium...
Fast Follower: Optimising P450 Metabolic Stability In this example we will explore the feasibility of pursuing a fast-follower for Buspirone, a 5-HT1A ligand used as an anti-anxiolytic therapeutic, which has a known liability due to rapid metabolism by CYP3A4. This...
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