Inspyra This worked example uses Inspyra™ to interactively explore optimisation strategies to achieve a selective inhibitor of DPP-4 with appropriate physicochemical properties. Starting from a data set of compounds representing three chemical series based on...
Inspyra Matched Series Analysis In this worked example, we will explore ways to use the Inspyra Panel, in combination with Matched Series Analysis (MSA). MSA goes beyond Matched Pair Analysis and uses longer series of matched compounds to propose new substitutions...
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...
Matched Series for SAR Analysis This worked example considers a publically available set of PPARγ pIC50 data which contains a number of chemical series. Matched Series Analysis is used to identify when a substitution from one series has a high likelihood of improving...
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