Jul 2026
Identifying Cryptic Binding Sites with Mixed Solvent MD Simulation and SiteMap
A novel "induce-and-identify" workflow that integrates mixed solvent molecular dynamics simulations with SiteMap is developed and validated, enabling the exploration of a broader range of druggable targets by effectively inducing and identifying cryptic binding sites.
Da Shi, Dmitry Lupyan, Steven V. Jerome et al.
· Journal of Chemical Informat... · 0 citations