IKKβ inhibitors identification part I: Homology model assisted structure based virtual screening

Bioorganic and Medicinal Chemistry

Volumn 17, Issue 7, 2009, Pages 2759-2766

  Nagarajan, Shanthi ^a,b   Doddareddy, Munikumar reddy ^a,b   Choo, Hyunah ^a   Cho, Yong Seo ^a   Oh, Kwang Seok ^c   Lee, Byung Ho ^c   Pae, Ae Nim ^a  

^a Korea Institute of Science and Technology   (South Korea)

^b University of Science and Technology (UST)   (South Korea)

^c Korea Research Institute of Chemical Technology   (South Korea)

Author keywords

Docking; Enrichment; Flex X; Homology modeling; IKK; IKK ; Inhibitor kappa B kinase; Pharmacophore constraints; Virtual screening

Indexed keywords

ADENOSINE TRIPHOSPHATE; ENZYME INHIBITOR; I KAPPA B KINASE BETA; IMMUNOGLOBULIN ENHANCER BINDING PROTEIN; I KAPPA B KINASE; PROTEIN KINASE INHIBITOR;

ARTICLE; DATA BASE; ENZYME INHIBITION; ENZYME STRUCTURE; IC 50; SCORING SYSTEM; SEQUENCE ANALYSIS; STRUCTURAL HOMOLOGY; ALGORITHM; AMINO ACID SEQUENCE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER SIMULATION; DRUG ANTAGONISM; DRUG SCREENING; ENZYME ACTIVE SITE; FACTUAL DATABASE; METABOLISM; MOLECULAR GENETICS; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

ADENOSINE TRIPHOSPHATE; ALGORITHMS; AMINO ACID SEQUENCE; CATALYTIC DOMAIN; COMPUTER SIMULATION; COMPUTER-AIDED DESIGN; DATABASES, FACTUAL; DRUG EVALUATION, PRECLINICAL; I-KAPPA B KINASE; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PROTEIN KINASE INHIBITORS; STRUCTURAL HOMOLOGY, PROTEIN; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 63149188726     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2009.02.041     Document Type: Article

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