May 24 – 27, 2021
America/Chicago timezone

Scaling Virtual Screening to Ultra-Large Virtual Chemical Libraries

May 27, 2021, 1:35 PM



Spencer Ericksen (UW-Carbone Cancer Center, Drug Development Core, Small Molecule Screening Facility)


Progress in chemical synthesis strategies has given rise to vast “make-on-demand” chemical libraries. Such libraries, now virtual, are bounded only by synthetic feasibility and are growing exponentially. Making and testing significant portions of such libraries on a new drug target is not feasible. We increasingly rely on computational approaches called virtual screening methods to help us navigate large chemical spaces and to prioritize the most promising molecules for testing. The main challenge now is to scale existing virtual screening methods, or develop new ones, with sufficient molecule throughput and scoring accuracy to accommodate ultra-large compound libraries. Here I will describe some promising approaches that leverage high-throughput computing to meet this challenge.

Presentation materials