CCG Video Library

Combinatorial Library Enumeration for Structure-Based Drug Design

A thorough investigation of possible substituents around a molecular core which we wish to preserve is a common way forward in lead optimization. A crystal structure of one ligand bound to the target may be used as a source for computationally guiding SAR studies; it is possible in the context of the binding pocket using libraries of reactions and reagents to “synthesize” molecules which may fit and pass other filters such as synthetic accessibility or DMPK models. Workflows providing guidance through these methods for experimental library design is presented.

Airdate: October 15, 2020