TGSA-Flex: Extending the Capabilities of the Topo-Geometrical Superposition Algorithm to Handle Flexible Molecules

Journal of Computational Chemistry

Volumn 25, Issue 2, 2004, Pages 153-159

  Gironés, Xavier ^a   Carbó Dorca, Ramon ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Computer program; Flexibility; Flexible alignment; Molecular superposition; Rotary bonds; TGSA; Topo Geometrical Approach

Indexed keywords

ALGORITHMS; CHEMICAL BONDS; COMPUTATIONAL METHODS; COMPUTER SOFTWARE; CONFORMATIONS; DATABASE SYSTEMS; MOLECULAR STRUCTURE;

MOLECULAR FLEXIBILITY; MOLECULAR SUPERPOSITION; ROTARY BONDS; TOPO-GEOMETRICAL SUPERPOSITION APPROACH (TGSA);

MOLECULAR ORIENTATION;

AMINO ACID; NORDIHYDROGUAIARETIC ACID; PROTEINASE INHIBITOR;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG DESIGN;

AMINO ACIDS; DRUG DESIGN; HIV PROTEASE INHIBITORS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NORDIHYDROGUAIARETIC ACID;

EID: 0347603169     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10258     Document Type: Article

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