Site Identification and Next Choice Protocol for Hit-to-Lead Optimization - Kudo, Genki; Hirao, Takumi; Yoshino, Ryunosuke; Shigeta, Yasuteru; Hirokawa, Takatsugu (Journal of Chemical Information and Modeling, 2024)
Keywords: Chemists; Computational Biochemistry; Datasets; Drug Design; Drug Discovery - methods; Efficiency; Error analysis; Functional groups; Molecular dynamics; Molecular Dynamics Simulation; Protein Conformation; Proteins - chemistry