QMQSAR: Utilization of a semiempirical probe potential in a field-based QSAR method

Journal of Computational Chemistry

Volumn 26, Issue 1, 2005, Pages 23-34

  Dixon, Steve ^a   Merz Jr , Kenneth M ^b   Lauri, Giorgio ^c   Ianni, James C ^d  

^a SCHRÖDINGER INC   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c Giorgio Lauri Inc   (United States)

^d UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

3D QSAR; Orbital; QMQSAR; Semiempirical; Simulated annealing; Steroids

Indexed keywords

ORBITAL; QMQSAR; SEMIEMPIRICAL; STEROIDS; THREE DIMENSIONAL (3D) QSAR;

COMPUTER SIMULATION; ELECTROSTATICS; HYDROGEN BONDS; MATHEMATICAL MODELS; REGRESSION ANALYSIS; SIMULATED ANNEALING;

QUANTUM THEORY;

LIGAND; STEROID;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY;

BINDING SITES; LIGANDS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; STEROIDS;

EID: 11144302905     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20142     Document Type: Article

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