Carborane clusters in computational drug design: A comparative docking evaluation using AutoDock, FlexX, Glide, and Surflex

Journal of Chemical Information and Modeling

Volumn 49, Issue 6, 2009, Pages 1581-1589

  Tiwari, Rohit ^a   Mahasenan, Kiran ^a   Pavlovicz, Ryan ^a   Li, Chenglong ^a   Tjarks, Werner ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; BORON; DIAGNOSIS; DISEASE CONTROL;

ACTIVE SITE; BORON-CONTAINING; CARBON ATOMS; DATA-SOURCES; DIHYDROFOLATE REDUCTASE; EFFICIENT STRATEGY; OPTIMIZATION METHOD; OPTIMIZED CONDITIONS;

CRYSTAL ATOMIC STRUCTURE;

BORANE DERIVATIVE; DIHYDROFOLATE REDUCTASE; FOLIC ACID ANTAGONIST;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; DRUG DESIGN; ENZYME ACTIVE SITE; HUMAN; METABOLISM;

BORANES; CATALYTIC DOMAIN; COMPUTER SIMULATION; DRUG DESIGN; FOLIC ACID ANTAGONISTS; HUMANS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; TETRAHYDROFOLATE DEHYDROGENASE;

EID: 67650077385     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900031y     Document Type: Article

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