Inhibitors of protein-protein interactions

Division Of Basic Sciences - Nci

Investigators

Linked publications & trials

Abstract

We have found that the applications of "Rapid Docking GPU Engine (RIDGE)" and "Rapid Isostere Discovery Engine (RIDE)" computational tools developed by Molsoft significantly accelerate the drug discovery process, particularly in the context of anti-cancer drug development. Both leverage the power of Graphics Processing Units (GPUs) for high-throughput screening of massive chemical libraries. RIDGE is a receptor-based virtual screening method, while RIDE is a ligand-based 3D similarity screening method. RIDGE and RIDE complement each other in anti-cancer drug discovery. RIDGE excels at identifying novel hits against specific protein targets from vast chemical spaces, while RIDE focuses on expanding and optimizing known active compounds by finding structurally diverse but functionally similar molecules. Both leverage GPU acceleration to drastically reduce computational time, enabling the exploration of chemical spaces previously inaccessible, and ultimately accelerating the discovery of new anti-cancer therapeutics.