On the Difficulty to Rescore Hits from Ultralarge Docking Screens.
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that …
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that …
The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding.
We herewith applied a priori a generic hit identification method (POEM) for difficult targets of known three-dimensional structure, relying on the simple knowledge of …
Ultralarge chemical spaces describing several billion compounds are revolutionizing hit identification in early drug discovery.