Computational drug discovery often makes use of screening methods to prioritize virtual libraries, selecting from amongst all available ligands only those most likely to have good efficacy and ADMET-related properties.  In recent years, the size of these virtual libraries has greatly expanded by including not just already-available ligands but also ligands expected to be readily synthesizable from already-available building blocks.  Within Janssen, we are expanding this space even further by identifying readily synthesizable building blocks as starting points for virtual libraries.  This presentation will discuss early work in this area, recent successful implementations, and future-looking efforts.

From radical high level quantum to ridiculously huge chemical spaces

ACS Spring 2022

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