Matched Pairs Neighbourhood Analysis

Matched Pairs Neighbourhood Analysis

by John.norman | 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...
Ligand-based drug design using Surflex eSim 3D

Ligand-based drug design using Surflex eSim 3D

by Thanos Panagiotidis | May 19, 2022 | StarDrop Hints and Tips, StarDrop Tutorials, Tutorials

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

Reaction-based Library Enumeration

by Thanos Panagiotidis | 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...
AI in early Drug Discovery: From Promise to Practice

AI in early Drug Discovery: From Promise to Practice

by John.norman | 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...

Fast Follower: Optimising P450 Metabolic Stability

by Thanos Panagiotidis | May 18, 2022 | 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...
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