Hit expansion with ligand-based virtual screening

In this training session, we will cover a worked example using the Surflex eSim3D™ module in StarDrop™ to assess a small library of compounds for their similarity to known Heat Shock Protein 90 (HSP90) ligands. We will design a ligand-based binding hypothesis based on the published crystal structures of five known HSP90 ligands. We will then use StarDrop’s Nova™ module to enumerate a library created by a de novo design process containing compounds with a beta-resorcylic acid core. We will explore the chemistry space around the lead compound(s) and show that we can move to new regions of the chemical space using virtual screening against a vendor library.

As always, we will be happy to answer any questions about working in StarDrop, as well as sharing our hints and tips to get the most out of its capabilities.