DOCK is a computational tool for ligand discovery. We can screen hundreds of millions of molecules and aspire to screen billions. Here, I will discuss developments in DOCK 6 to enable large scale docking by implementing features from DOCK 3 into DOCK6. The RAS proteins are molecular on-off switches to cell growth and are important drug targets in cancer, particularly KRAS. I will also discuss testing the method on RAS structures to aid in RAS drug (ligand) discovery.

DOCK development and applications to RAS targets

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