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Acpharis CEO and CSO Speak on Using Computational Solvent Mapping to Drive Hits into Leads

At two conferences today, GTC Bio's Drug Discovery and Medicinal Chemistry in San Diego and CHI's Structure-Based Drug Discovery in Cambridge, Acpahris's CEO and CSO described the use of computational solvent mapping to guide the development of fragment hits into leads.

In a retrospective study of 10 targets where fragment-based drug design had been applied to discover an initial hit that was later developed into a lead molecule, it was shown that computational solvent mapping was able to detect the initial fragment binding location as the main hot spot and was additionally able to locate the nearby hot spots that were used to develop published leads. It additionally was shown that the density of probes in these nearby hot spots provides a prediction of the maximal affinity that can be gained by growing a molecule into these hot spots.