Docking-based comparative intermolecular contacts analysis as new 3-D QSAR concept for validating docking studies and in silico screening: NMT and GP inhibitors as case studies

Journal of Chemical Information and Modeling

Volumn 51, Issue 3, 2011, Pages 647-669

  Taha, Mutasem O ^a   Habash, Maha ^b   Al Hadidi, Zeina ^a   Al Bakri, Amal ^a   Younis, Khaled ^a   Sisan, Suhaib ^a  

^a UNIVERSITY OF JORDAN   (Jordan)

^b APPLIED SCIENCE PRIVATE UNIVERSITY   (Jordan)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFUNGAL AGENTS; COMPUTATIONAL CHEMISTRY;

AMINO ACID RESIDUES; ANTIDIABETIC AGENTS; BIOACTIVE COMPOUNDS; GLYCOGEN PHOSPHORYLASE; IN-SILICO SCREENING; INTERMOLECULAR CONTACTS; PHARMACOPHORE MODELS; STRUCTURAL DATABASE;

LIGANDS;

ACYLTRANSFERASE; ENZYME INHIBITOR; GLYCOGEN PHOSPHORYLASE; GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE; PROTEIN N MYRISTOYLTRANSFERASE;

ARTICLE; COMPARATIVE STUDY; COMPUTER SIMULATION; DRUG ANTAGONISM; MOLECULAR DOCKING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; VALIDATION STUDY;

ACYLTRANSFERASES; COMPUTER SIMULATION; ENZYME INHIBITORS; GLYCOGEN PHOSPHORYLASE; MOLECULAR DOCKING SIMULATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 79953167563     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100368t     Document Type: Article

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