CrypToth: Cryptic pocket detection through mixed-solvent molecular dynamics simulations based topological data analysis
Jun Koseki, Chie Motono, Keisuke Yanagisawa, Genki Kudo, Ryunosuke Yoshino, Takatsugu Hirokawa, Kenichiro Imai
CrypToth identifies cryptic sites on proteins using mixed-solvent molecular dynamics and topological data analysis, achieving high accuracy in hotspot prediction.
Journal of Chemical Information and Modeling · May 22, 2025Peer-reviewedBioinformatics