Fragment-based Shape Signatures: A new tool for virtual screening and drug discovery

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 12, 2013, Pages 1009-1036

  Zauhar, Randy J ^a   Gianti, Eleonora ^a   Welsh, William J ^b  

^a UNIVERSITY OF THE SCIENCES   (United States)

^b RUTGERS ROBERT WOOD JOHNSON MEDICAL SCHOOL   (United States)

Author keywords

Fragment based shape signatures; Ligand based drug design; Scaffold hopping; Shape signatures; Shape similarity; Virtual screening

Indexed keywords

BINDING SITES; MOLECULES; RAY TRACING; SCAFFOLDS; STRUCTURE (COMPOSITION);

DESCRIPTORS; DRUG DESIGN; FRAGMENT-BASED SHAPE SIGNATURE; LIGAND-BASED DRUG DESIGN; RING SYSTEMS; SCAFFOLD HOPPING; SHAPE SIGNATURES; SHAPE SIMILARITY; VIRTUAL SCREENING;

LIGANDS;

ANDROGEN RECEPTOR; COUMARIN DERIVATIVE; DITERPENE; HYDROXYFLUTAMIDE; NOVOBIOCIN; PHENANTHRENE; STEROID; TESTOSTERONE; ZINC;

ALGORITHM; ARTICLE; BINDING SITE; COMPUTER PROGRAM; CONTROLLED STUDY; DRUG CONFORMATION; DRUG DESIGN; DRUG DEVELOPMENT; DRUG IDENTIFICATION; DRUG SCREENING; DRUG STRUCTURE; HISTOGRAM; IC 50; LIGAND BINDING; MOLECULAR DOCKING; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; PROTEIN BINDING; VIRTUAL REALITY; WORKFLOW;

ANDROGEN ANTAGONISTS; BINDING SITES; DRUG DESIGN; DRUG DISCOVERY; DRUG EVALUATION, PRECLINICAL; HUMANS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; RECEPTORS, ANDROGEN; SMALL MOLECULE LIBRARIES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84891875006     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9698-7     Document Type: Article

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