by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The compound has a good profile of ADME properties but insufficient inhibition of the target, the Serotonin transporter. In this example we...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
In this example, we will use the Sensitivity Analysis tool in StarDrop’s MPO Explorer module to check if the ranking of compounds in a data set is sensitive to any of the criteria or importance values in a scoring profile. This is important to consider because, if the...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
This worked example uses a combination of 2D and 3D methods to understand and optimise a virtual library of Heat Shock Protein 90 (HSP90) inhibitors. The objective in this example is to use the SeeSAR™ module to develop an understanding of the 3D structure-activity...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
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...
by Marina Chenery | May 18, 2022 | StarDrop Tutorials, Tutorials
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...