Analyzing the performance of conformational search programs on compound databases

Journal of Molecular Graphics and Modelling

Volumn 25, Issue 5, 2007, Pages 700-710

  Loferer, Markus J ^a   Kolossváry, István ^b   Aszódi, András ^a  

^a Novartis Institutes for Biomedical Research Vienna   (Austria)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

Compound databases; Conformational ensemble; Conformational search; Conformer generation; Sampling efficiency

Indexed keywords

ALGORITHMS; COMPUTATIONAL GEOMETRY; CONFORMATIONS; DATABASE SYSTEMS; EIGENVALUES AND EIGENFUNCTIONS; ONLINE SEARCHING; SAMPLING;

CONFORMATIONAL SEARCH PROGRAMS; CONFORMER GENERATION; ENERGY CRITERION; GEOMETRIC ANALYSIS;

COMPUTER PROGRAM LISTINGS;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONFORMATION; DATA BASE; ENERGY; GEOMETRY; INFORMATION PROCESSING; PRIORITY JOURNAL; QUANTUM MECHANICS; SAMPLING; STRUCTURE ANALYSIS;

COMPUTER SIMULATION; DATABASES, PROTEIN; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEINS; SOFTWARE; THERMODYNAMICS;

EID: 33846598772     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2006.05.008     Document Type: Article

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