Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: Insight into structure-based ligand design

Journal of Medicinal Chemistry

Volumn 45, Issue 7, 2002, Pages 1412-1419

  Huo, Shuanghong ^a,b   Wang, Junmei ^a,c   Cieplak, Piotr ^a,d   Kollman, Peter A ^a   Kuntz, Irwin D ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b CLARK UNIVERSITY   (United States)

^c TEXAS BIOTECHNOLOGY CORPORATION   (United States)

^d UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ASPARTIC PROTEINASE INHIBITOR; CATHEPSIN D; CATHEPSIN D INHIBITOR; LIGAND; SOLVENT; UNCLASSIFIED DRUG;

ACCURACY; ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL MODIFICATION; COMPARATIVE STUDY; COMPUTER ANALYSIS; COMPUTER PROGRAM; CORRELATION COEFFICIENT; DRUG DESIGN; DRUG SCREENING; DRUG STRUCTURE; ENTHALPY; ENZYME CONFORMATION; ENZYME INHIBITOR INTERACTION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; REPRODUCIBILITY; STRUCTURE ANALYSIS; THERMODYNAMICS; X RAY ANALYSIS;

ALGORITHMS; BINDING SITES; CATHEPSIN D; CRYSTALLOGRAPHY, X-RAY; HUMANS; HYDROGEN BONDING; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; PEPTIDE LIBRARY; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN STRUCTURE, TERTIARY; SOFTWARE; THERMODYNAMICS; TIME FACTORS;

EID: 0037187412     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm010338j     Document Type: Article

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