Computer-assisted combinatorial design of bicyclic thymidine analogs as inhibitors of Mycobacterium tuberculosis thymidine monophosphate kinase

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 1, 2011, Pages 31-49

  Frecer, Vladimir ^a,b,c   Seneci, Pierfausto ^a,d   Miertus, Stanislav ^a  

^a AREA Science Park   (Italy)

^b CANCER RESEARCH INSTITUTE   (Slovakia)

^c Department of Pharmaceutical Analysis and Nuclear Pharmacy   (Slovakia)

^d UNIVERSITY OF MILAN   (Italy)

Author keywords

ADME properties; Combinatorial library design; Gibbs free energy of binding; In silico screening; Mycobacterium tuberculosis; QSAR model; TMPK inhibitors

Indexed keywords

BINDING ENERGY; BINDING SITES; CARBOXYLATION; COMPUTATIONAL CHEMISTRY; DIGITAL LIBRARIES; ENZYMES; FREE ENERGY; MOLECULAR GRAPHICS; STRUCTURAL DESIGN;

ADME PROPERTY; COMBINATORIAL LIBRARY DESIGN; COMPUTER ASSISTED; FREE ENERGY OF BINDING; GIBBS FREE ENERGY OF BINDING; IN-SILICO SCREENING; MYCOBACTERIUM TUBERCULOSIS; PROPERTY; QSAR MODEL; TMPK INHIBITOR;

GIBBS FREE ENERGY;

3' AZIDO 2' DEOXYTHYMIDINE PHOSPHATE; CYCLOPENTANE; PHOSPHOTRANSFERASE; THYMIDINE DERIVATIVE; THYMIDINE PHOSPHATE; THYMIDYLATE KINASE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; CHEMICAL BINDING; CHEMICAL INTERACTION; COMBINATORIAL CHEMISTRY; COMBINATORIAL LIBRARY; COMPUTER AIDED DESIGN; COMPUTER MODEL; DRUG ADSORPTION; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG METABOLISM; DRUG SCREENING; DRUG STRUCTURE; ENZYMATIC DEGRADATION; ENZYME INHIBITION; HYDROGEN BOND; MATHEMATICAL COMPUTING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MYCOBACTERIUM TUBERCULOSIS; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCORING SYSTEM; THREE DIMENSIONAL IMAGING; VALIDATION PROCESS; VIRTUAL REALITY;

EID: 78651245106     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9399-4     Document Type: Article

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