Justin A. Lemkul

Computer-Aided Drug Design for Type 2 Diabetes-Related Enzymes: SILCS-Based Fragment Mapping, Pharmacophore Modeling, and Virtual Screening

Abstract Highly charged enzyme active sites present a challenge for conventional Site Identification by Ligand Competitive Saturation (SILCS) because strongly interacting charged probes can suppress sampling of neutral fragments, while additive force fields do not explicitly acco...