Introduction to Compound Library Preparation and Ligand-based Virtual Screening with Schrödinger Tools

This half-day workshop will cover two interrelated tool sets in computer-aided drug design that rely on the use of chemical descriptors to shape and screen compound libraries. The first part of the workshop will cover compound library design and preparation for virtual screening. During the session we will discusses the selection and enumeration of virtual compound libraries followed by the shaping and preparation of those libraries for virtual screening. Hands on tutorials with Schrödinger’s enumeration and filtering tools will be provided. The second part of the workshop will be an introduction to pharmacophore based virtual screening with Schrödinger’s Phase. A short introduction to Maestro will precede the workshop.