Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: A parallelized tool based on AutoDock 4.0

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 9, 2010, Pages 771-787

  Vistoli, Giulio ^a   Pedretti, Alessandro ^a   Mazzolari, Angelica ^a   Testa, Bernard ^b  

^a UNIVERSITY OF MILAN   (Italy)

^b LAUSANNE UNIVERSITY HOSPITAL   (Switzerland)

Author keywords

hCES2; Human esterases; Metabolism prediction; Parallel computing; Prodrugs

Indexed keywords

COMPUTER ARCHITECTURE; ENZYMES; ESTERS; LIGANDS; METABOLISM; PHYSIOLOGY; SUBSTRATES;

AUTODOCK; CARBOXYLESTERASES; CLINICAL TRIAL; HCES2; HOMOLOGY MODELING; HUMAN ESTERASE; IN-SILICO MODELS; METABOLISM PREDICTION; PARALLEL COM- PUTING; PRODRUGS;

FORECASTING;

CARBOXYLESTERASE 1; CARBOXYLESTERASE 2; ESTER; ESTERASE; SERINE; UNCLASSIFIED DRUG;

AMINO ACID SEQUENCE; ARTICLE; BINDING AFFINITY; ENZYME METABOLISM; ENZYME SUBSTRATE; HUMAN; HYDROLYSIS; HYDROPHOBICITY; LIGAND BINDING; MATHEMATICAL ANALYSIS; MOLECULAR BIOLOGY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; PREDICTION; PRIORITY JOURNAL; RELIABILITY; SCREENING; SEARCH ENGINE; STATIC ELECTRICITY; STRUCTURAL HOMOLOGY;

EID: 77955662300     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9373-1     Document Type: Article

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