Time-efficient flexible superposition of medium-sized molecules

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 4, 1997, Pages 357-368

  Lemmen, Christian ^a   Lengauer, Thomas ^a  

^a FRAUNHOFER INSTITUTE FOR APPLIED INFORMATION TECHNOLOGY FIT   (Germany)

Author keywords

Drug design; Molecular flexibility; Molecular similarity; Molecular superposition; Structural alignment

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; COMPLEXATION; COMPUTATIONAL CHEMISTRY; CONFORMATIONS; MOLECULES; TESTING; THREE DIMENSIONAL COMPUTER GRAPHICS;

3D-QSAR; DRUG DESIGN; MEDIUM-SIZED MOLECULES; MOLECULAR FLEXIBILITY; MOLECULAR SIMILARITY; MOLECULAR SUPERPOSITION; ORGANIC MOLECULES; RUNTIMES; STRUCTURAL ALIGNMENTS; TIME-EFFICIENT;

LIGANDS;

DIHYDROFOLATE REDUCTASE; DIHYDROFOLIC ACID; DRUG DERIVATIVE; FOLIC ACID; LIGAND; METHOTREXATE; PROTEIN;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HUMAN; METABOLISM; PROTEIN CONFORMATION;

ALGORITHMS; BINDING SITES; COMPUTER SIMULATION; FOLIC ACID; HUMANS; LIGANDS; METHOTREXATE; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEINS; TETRAHYDROFOLATE DEHYDROGENASE;

EID: 0031183511     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007959729800     Document Type: Article

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