Computational solvent mapping has emerged as a strong tool for finding hot spots on protein surfaces and identifying key potential interactions in those hot spots for use with drugs. As a step towards applying these interactions for drug discovery and design, we have derived what we term "fake ligands" from computational solvent mapping and describe a new tool we have derived for quickly screening compounds of molecules for how well they match the "fake ligands" for thousands of compounds across 10 targets.

Fast screening of chemical libraries with solvent mapping derived fake ligands

254th National Meeting (2017)

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