Rational prediction with molecular dynamics for hit identification

Current Topics in Medicinal Chemistry

Volumn 12, Issue 18, 2012, Pages 2002-2012

  Nichols, Sara E ^a,b   Swift, Robert V ^a   Amaro, Rommie E ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b HOWARD HUGHES MEDICAL INSTITUTE   (United States)

Author keywords

Computational methods; Docking; Drug design; Flexibility; Molecular dynamics; Statistical performance analysis; Structure based prediction; Validation

Indexed keywords

ARTICLE; BINDING SITE; BIOLUMINESCENCE RESONANCE ENERGY TRANSFER; CIRCULAR DICHROISM; COMPUTER MODEL; COMPUTER PROGRAM; DRUG DESIGN; ELECTRON MICROSCOPY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; NUCLEAR MAGNETIC RESONANCE; PERFORMANCE; PREDICTION; PROTEIN FUNCTION; PROTEIN INTERACTION; RECEIVER OPERATING CHARACTERISTIC; SIGNAL TRANSDUCTION; VALIDATION PROCESS; X RAY ANALYSIS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; COMPUTATIONAL BIOLOGY; DRUG DESIGN; DRUG DISCOVERY; DRUG EVALUATION, PRECLINICAL; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEINS; ROC CURVE; SOFTWARE;

EID: 84874896486     PISSN: 15680266     EISSN: 18734294     Source Type: Journal    
DOI: 10.2174/156802612804910313     Document Type: Article

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