Speaker:

Pritesh Bhat, Principal Scientist II, Schrödinger

Abstract:

Discover how cutting-edge computational methods are revolutionizing drug discovery. This webinar will focus on Schrödinger’s latest developments and illustrate using case studies how these techniques effectively narrow down ultra-large molecular libraries to just a few hundred candidates. Additionally, virtual combinatorial methods enable a broadening of chemical space, growing a handful of molecules to millions of promising analogs. In this webinar, we will discuss how free energy calculations are revolutionizing early-stage drug discovery campaigns. Thanks to advancements in force fields, GPU technology, and user-friendliness, these methods, particularly the approach implemented in FEP+, now significantly accelerate drug discovery programs. Robust free energy methods can rapidly provide on-target and off-target potency predictions to identify promising molecules, inspiring further rounds of ideation and optimization. Designs with optimal potency and selectivity profiles can be rapidly identified and prioritized for synthesis, thereby accelerating drug discovery timelines.