A Pipeline to Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins

Journal of Chemical Information and Modeling

Volumn 55, Issue 10, 2015, Pages 2256-2274

  Spyrakis, Francesca ^a   Benedetti, Paolo ^b   Decherchi, Sergio ^c,d   Rocchia, Walter ^c   Cavalli, Andrea ^c,e   Alcaro, Stefano ^f   Ortuso, Francesco ^f   Baroni, Massimo ^g   Cruciani, Gabriele ^b  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

^c ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^d BiKi Technologies Srl   (Italy)

^e UNIVERSITY OF BOLOGNA   (Italy)

^f UNIVERSITY MAGNA GRAECIA OF CATANZARO   (Italy)

^g Molecular Discovery Limited   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTERING ALGORITHMS; DISCRIMINANT ANALYSIS; LIGANDS; PIPELINES; PROTEINS; X RAYS;

AMOUNT OF INFORMATION; CONFORMATIONAL STATE; K-MEDOIDS CLUSTERING; LINEAR DISCRIMINANT ANALYSIS; PROTEIN FLEXIBILITY; SELECTION CRITERIA; VIRTUAL LIGAND SCREENING; VIRTUAL SCREENING;

MOLECULAR DYNAMICS;

LIGAND; PROTEIN; PROTEIN BINDING;

BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; DATA BASE; DRUG DESIGN; DRUG SCREENING; MOLECULAR DYNAMICS;

BINDING SITES; DATABASES AS TOPIC; DRUG DESIGN; DRUG SCREENING ASSAYS, ANTITUMOR; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEINS;

EID: 84945541907     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00169     Document Type: Article

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