Pharmacophore modeling and virtual screening studies to design potential COMT inhibitors as new leads

Journal of Molecular Graphics and Modelling

Volumn 39, Issue , 2013, Pages 145-164

  Jatana, Nidhi ^a   Sharma, Aditya ^a   Latha, N ^a  

^a UNIVERSITY OF DELHI   (India)

Author keywords

Binding free energy estimates; COMT inhibitors; Docking; Pharmacophore; Virtual screening

Indexed keywords

ALLELIC VARIANTS; AROMATIC RINGS; BINDING FREE ENERGY; BIOLOGICAL EVALUATION; CATECHOL-O-METHYLTRANSFERASE; HYDROGEN BOND DONORS; NEUROLOGICAL DISORDERS; PARKINSON'S DISEASE; PHARMACOPHORE MODELING; PHARMACOPHORE MODELS; PHARMACOPHORES; PHYSICOCHEMICAL PROPERTY; POLYMORPHIC FORMS; STRUCTURE-BASED; VIRTUAL SCREENING;

ALKYLATION; AMINES; BINDING ENERGY; CRYSTAL STRUCTURE; DISEASES; DOCKING; HYDROGEN; NEUROPHYSIOLOGY; PHARMACODYNAMICS; PHENOLS; STRUCTURAL OPTIMIZATION; VIRTUAL REALITY; ZINC;

DIGITAL LIBRARIES;

CATECHOL METHYLTRANSFERASE INHIBITOR;

ARTICLE; CENTRAL NERVOUS SYSTEM; DRUG DESIGN; DRUG SCREENING; DRUG STRUCTURE; HYDROGEN BOND; PHARMACOPHORE; PHYSICAL CHEMISTRY; PRIORITY JOURNAL;

BINDING SITES; CATECHOL O-METHYLTRANSFERASE; COMPUTER SIMULATION; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84871583137     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.10.010     Document Type: Article

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