QXP: Powerful, rapid computer algorithms for structure-based drug design

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 4, 1997, Pages 333-344

  McMartin, Colin ^a,b   Bohacek, Regine S ^a,c  

^a NOVARTIS PHARMA AG   (Switzerland)

^b Thistlesoft   (United States)

^c ARIAD PHARMACEUTICALS INC   (United States)

Author keywords

Conformational analysis; Docking; Force field; Metropolis; Monte Carlo search; Pharmacophore; Pseudo receptor; Simulated annealing; Structure based design

Indexed keywords

APPLICATION PROGRAMS; COMPLEXATION; CONFORMATIONS; LIGANDS; MONTE CARLO METHODS; RANDOM PROCESSES; SIMULATED ANNEALING;

CONFORMATIONAL ANALYSIS; DOCKING; ENERGY; FORCEFIELDS; METROPOLIS; MONTE CARLO SEARCH; PHARMACOPHORES; PSEUDO-RECEPTOR; STRUCTURE-BASED DESIGNS; TEMPLATE FITTINGS;

MOLECULES;

A 77003; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; LIGAND; METHYLUREA; PROTEIN; PROTEINASE; PROTEINASE INHIBITOR; PYRIDINE DERIVATIVE;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; DRUG DESIGN; METABOLISM; MONTE CARLO METHOD; THERMODYNAMICS; X RAY DIFFRACTION;

ALGORITHMS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; BINDING SITES; COMPUTER SIMULATION; DRUG DESIGN; HIV PROTEASE; HIV PROTEASE INHIBITORS; LIGANDS; METHYLUREA COMPOUNDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; MONTE CARLO METHOD; PROTEINS; PYRIDINES; SOFTWARE; THERMODYNAMICS; X-RAY DIFFRACTION;

EID: 0031181346     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007907728892     Document Type: Article

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