Discovery of novel MDR-mycobacterium tuberculosis inhibitor by new FRIGATE computational screen

PLoS ONE

Volumn 6, Issue 12, 2011, Pages

  Scheich, Christoph ^a,f   Szabadka, Zoltán ^b,d   Vértessy, Beáta ^c,e   Pütter, Vera ^a,g   Grolmusz, Vince ^b,d   Schade, Markus ^a,h  

^a MerLion Pharmaceuticals GmbH   (Germany)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c INSTITUTE OF ENZYMOLOGY   (Hungary)

^d URATIM LTD   (Hungary)

^e BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^f EVOTEC AG   (Germany)

^g BAYER PHARMA AG   (Germany)

^h ASTRAZENECA   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIGEN 85C; ANTIINFECTIVE AGENT; BACTERIAL ANTIGEN; BACTERIAL ENZYME; BACTERIAL PROTEIN; LIGAND; MYCOBACTERIUM ANTIGEN; N [3 (1H IMIDAZOL 1 YL)PROPYL] 1 BENZYL 9 METHYL 4 OXO 1,4 DIHYDROPYRIDO[1,2 A]PYRROLO[2,3 D]PYRIMIDINE 2 CARBOXAMIDE; UNCLASSIFIED DRUG; TUBERCULOSTATIC AGENT;

ACCURACY; ALGORITHM; ARTICLE; BINDING SITE; COMPUTER PROGRAM; CONTROLLED STUDY; DRUG DETERMINATION; ENZYME ACTIVE SITE; INTERMETHOD COMPARISON; MOLECULAR DOCKING; MOLECULAR LIBRARY; MOLECULE; MULTIDRUG RESISTANCE; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROCESS OPTIMIZATION; QUALITY CONTROL; VIRTUAL REALITY; ZINC LIBRARY; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG DESIGN; METABOLISM; METHODOLOGY; MICROBIOLOGY; MULTIDRUG RESISTANT TUBERCULOSIS; PROTEIN BINDING; REPRODUCIBILITY;

ALGORITHMS; ANTITUBERCULAR AGENTS; BACTERIAL PROTEINS; BINDING SITES; CATALYTIC DOMAIN; CHEMISTRY, PHARMACEUTICAL; COMPUTATIONAL BIOLOGY; DRUG DESIGN; LIGANDS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MYCOBACTERIUM TUBERCULOSIS; PROTEIN BINDING; REPRODUCIBILITY OF RESULTS; SOFTWARE; TUBERCULOSIS, MULTIDRUG-RESISTANT;

EID: 82555187494     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0028428     Document Type: Article

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