E-Novo: An automated workflow for efficient structure-based lead optimization

Journal of Chemical Information and Modeling

Volumn 49, Issue 7, 2009, Pages 1797-1809

  Pearce, Bradley C ^a,c   Langley, David R ^a,c   Kang, Jia ^b   Huang, Hongwei ^a   Kulkarni, Amit ^a  

^a BRISTOL MYERS SQUIBB   (United States)

^b Yale University ^*  (United States)

^c YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING SITES; CRYSTAL STRUCTURE; DISEASES; ENZYMES; LIGANDS; SCAFFOLDS (BIOLOGY); STRUCTURAL OPTIMIZATION; VIRUSES;

AUTOMATED WORKFLOW; BINDING AFFINITIES; CRYSTAL STRUCTURE DATA; LEAST SQUARES FIT; PROTOCOL PERFORMANCE; RESPIRATORY SYNCYTIAL VIRUS; STRUCTURAL MODELING; STRUCTURE-BASED DESIGNS;

BINDING ENERGY;

BLOOD CLOTTING FACTOR 10A; CYCLIN DEPENDENT KINASE 2; ENZYME INHIBITOR; LIGAND; PROTEIN; PROTEIN TYROSINE KINASE; PROTEINASE; SECRETASE; THROMBIN;

ANIMAL; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; DRUG EFFECT; HUMAN; METABOLISM; PROTEIN BINDING; RESPIRATORY SYNCYTIAL PNEUMOVIRUS; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

AMYLOID PRECURSOR PROTEIN SECRETASES; ANIMALS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; CYCLIN-DEPENDENT KINASE 2; DRUG DESIGN; ENZYME INHIBITORS; FACTOR XA; HIV PROTEASE; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEINS; RESPIRATORY SYNCYTIAL VIRUSES; SRC-FAMILY KINASES; THERMODYNAMICS; THROMBIN;

EID: 68149156015     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900073k     Document Type: Article

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57. For the RSV data [40 compounds], E-Novo run time was 5 h at 20 conformations and 5 h 30 min at 30 conformations: 3 GHz, P-IV, 2Gb RAM.