One-class classification as a novel method of ligand-based virtual screening: The case of glycogen synthase kinase 3β inhibitors

Bioorganic and Medicinal Chemistry Letters

Volumn 21, Issue 22, 2011, Pages 6728-6731

  Karpov, Pavel V ^a   Osolodkin, Dmitry I ^a   Baskin, Igor I ^a,b   Palyulin, Vladimir A ^a,c   Zefirov, Nikolay S ^a,c  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITÉ DE STRASBOURG   (France)

^c INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS   (Russian Federation)

Author keywords

Auto encoders; Glycogen synthase kinase inhibitors; Neural networks; One class classification; Virtual screening

Indexed keywords

GLYCOGEN SYNTHASE KINASE 3BETA; GLYCOGEN SYNTHASE KINASE 3BETA INHIBITOR; MOLECULAR SCAFFOLD; UNCLASSIFIED DRUG;

AREA UNDER THE CURVE; ARTICLE; CONTROLLED STUDY; DRUG ACTIVITY; DRUG CLASSIFICATION; DRUG SCREENING; MOLECULAR DOCKING; PHARMACOPHORE; RETROSPECTIVE STUDY; STRUCTURE ACTIVITY RELATION; VIRTUAL SCREENING;

COMPUTER-AIDED DESIGN; DRUG DESIGN; ENZYME INHIBITORS; GLYCOGEN SYNTHASE KINASE 3; HUMANS; LIGANDS; MODELS, MOLECULAR; NEURAL NETWORKS (COMPUTER);

EID: 80054751602     PISSN: 0960894X     EISSN: 14643405     Source Type: Journal    
DOI: 10.1016/j.bmcl.2011.09.051     Document Type: Article

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