Open access
Aug 2026
Probe-Atom Distributions Obtained from Mixed-Solvent Molecular Dynamics Improve the Scoring of Docking Calculations
This study performed mixed-solvent molecular dynamics simulations using four types of probe molecules to improve the accuracy of large-scale VS and proposed a method for the modification of the docking scoring function for five selected atom classifications (XS_types).
Kaho Akaki, Keisuke Yanagisawa, Yutaka Akiyama
· Journal of Chemical Informat... · 0 citations