The 3D structure of the binding pocket of the human oxytocin receptor for benzoxazine antagonists, determined by molecular docking, scoring functions and 3D-QSAR methods

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 5, 2005, Pages 341-356

  Jójárt, Balázs ^a   Martinek, Tamás A ^a   Márki, Árpád ^a  

^a UNIVERSITY OF SZEGED   (Hungary)

Author keywords

3D QSAR; AutoDock; Benzoxazine; Binding mode; Binding pocket; Oxytocin receptor; Scoring function

Indexed keywords

BINDING ENERGY; CLUSTER ANALYSIS; COMPLEXATION; COMPUTATIONAL CHEMISTRY; LIGANDS; MOLECULAR MODELING; SURFACE ANALYSIS;

3D STRUCTURE; 3D-QSAR; AUTODOCK; BENZOXAZINE; BINDING MODES; BINDING POCKETS; MOLECULAR DOCKING; OXYTOCIN RECEPTOR; RECEPTOR-LIGAND COMPLEX; SCORING FUNCTIONS;

SIMULATED ANNEALING;

1 [1 [4 (3 ACETAMIDOPROPOXY)BENZOYL] 4 PIPERIDYL] 1,2,3,4 TETRAHYDRO 2 QUINOLINONE; BENZOXAZINE DERIVATIVE; LIGAND; OXYTOCIN ANTAGONIST; OXYTOCIN RECEPTOR;

ARTICLE; BINDING AFFINITY; CLUSTER ANALYSIS; COMPUTER PROGRAM; CORRELATION ANALYSIS; DRUG STRUCTURE; HUMAN; HUMAN TISSUE; HYPOTHESIS; PRIORITY JOURNAL; PROTEIN STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCORING SYSTEM;

EID: 26644460856     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-7137-0     Document Type: Article

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