Structure-Based Molecular Transformations
The exploration of the immense chemical space for the discovery or optimization of novel drug structures presents a significant challenge. In this presentation, we describe an approach for exploring and generating new chemical structures by applying a set of transformation rules and addressing the potentially large set of suggested compounds along with their synthetic accessibility. Common transformation strategies such as bioisoteric replacement to preserve properties and optimization transformations to improve properties in the context of structure-based design for generating relevant structures are discussed.
Airdate: December 9, 2021
