Discovery of new β-d-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening

Journal of Molecular Modeling

Volumn 17, Issue 3, 2011, Pages 443-464

  Khalaf, Reema Abu ^a   Abdula, Ahmed Mutanabbi ^b   Mubarak, Mohammad S ^b   Taha, Mutasem O ^b  

^a AL ZAYTOONAH UNIVERSITY OF JORDAN   (Jordan)

^b UNIVERSITY OF JORDAN   (Jordan)

Author keywords

d glucosidase inhibitor; In silico screening; Pharmacophore modeling; Quantitative structure activity relationship; Receiver operating characteristic curve; Shape constraints

Indexed keywords

BETA DEXTRO GLUCOSIDASE INHIBITOR; GLYCOSIDASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BIOASSAY; CLUSTER ANALYSIS; COMPUTER MODEL; CONTROLLED STUDY; CRYSTALLOGRAPHY; DRUG BINDING; DRUG STRUCTURE; GENETIC ALGORITHM; IN VITRO STUDY; MOLECULAR MODEL; PHARMACOPHORE; PHYSICOCHEMICAL MODEL; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEIVER OPERATING CHARACTERISTIC;

BETA-GLUCOSIDASE; BINDING SITES; COMPUTATIONAL BIOLOGY; ENZYME INHIBITORS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN STRUCTURE, TERTIARY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE;

BACTERIA (MICROORGANISMS);

EID: 79954428460     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0737-1     Document Type: Article

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