Matched Pairs Neighbourhood AnalysisApr 5, 2022 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...
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...
SeeSAR Pose – 3D Analysis of Virtual Libraries This worked example explores ways to assess and design compounds in 3D using the SeeSAR Pose module. The compounds in this example have been generated as part of a virtual library and are being considered for...
SeeSAR Affinity – Binding Affinity and Torsion Angle Analysis of Virtual Libraries This worked example explores ways to assess the binding affinity of docked compounds. The compounds in this example were generated as part of a virtual library and are being...
Guided Multi-Parameter Optimisation of 2D and 3D SAR This example uses a combination of 2D and 3D methods to understand and optimise a virtual library of Heat Shock Protein 90 (HSP90) inhibitors. The library, created by a de novo design process, is based around an...
Recent Comments