by Marina Chenery | May 19, 2022 | StarDrop Hints and Tips, StarDrop Tutorials, Tutorials
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...
by Marina Chenery | May 19, 2022 | StarDrop Hints and Tips, StarDrop Tutorials, Tutorials
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, contains compounds with a beta resorcylic acid core....
by Marina Chenery | May 19, 2022 | StarDrop Hints and Tips, StarDrop Tutorials, Tutorials
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...
by Marina Chenery | May 19, 2022 | Webinars
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...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
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...