Docking studies of matrix metalloproteinase inhibitors: Zinc parameter optimization to improve the binding free energy prediction

Journal of Molecular Graphics and Modelling

Volumn 22, Issue 2, 2003, Pages 115-126

  Hu, Xin ^a   Shelver, William H ^a  

^a NORTH DAKOTA STATE UNIVERSITY   (United States)

Author keywords

AutoDock; Docking; Matrix metalloproteinase inhibitors; Simplex algorithm; Structure based drug design; Zinc parameters

Indexed keywords

BINDING ENERGY; CRYSTAL STRUCTURE; FREE ENERGY;

LIGANDS;

ENZYME INHIBITION;

MATRIX METALLOPROTEINASE INHIBITOR; ZINC ION;

ARTICLE; BINDING AFFINITY; BINDING SITE; COMPUTER PROGRAM; CRYSTAL STRUCTURE; ENERGY; MOLECULAR WEIGHT; PREDICTION; PRIORITY JOURNAL; RELIABILITY; SCORING SYSTEM;

EID: 0041654899     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(03)00153-0     Document Type: Article

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