3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modelling Oleg A. RaevskyVladlen S. Skvortsov OriginalPaper Pages: 1 - 10
Further development and validation of empirical scoring functions for structure-based binding affinity prediction Renxiao WangLuhua LaiShaomeng Wang OriginalPaper Pages: 11 - 26
Molecular docking studies of a group of hydroxamate inhibitors with gelatinase-A by molecular dynamics Tingjun HouWei ZhangXiaojie Xu OriginalPaper Pages: 27 - 41
Q-fit: A probabilistic method for docking molecular fragments by sampling low energy conformational space Richard M. Jackson OriginalPaper Pages: 43 - 57
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases John W. RaymondPeter Willett OriginalPaper Pages: 59 - 71