PockDrug: A model for predicting pocket druggability that overcomes pocket estimation uncertainties

Journal of Chemical Information and Modeling

Volumn 55, Issue 4, 2015, Pages 882-895

  Borrel, Alexandre ^a,b,c   Regad, Leslie ^a,b   Xhaard, Henri ^c   Petitjean, Michel ^a,b   Camproux, Anne Claude ^a,b  

^a INSERM   (France)

^b UNIVERSITÉ PARIS DESCARTES   (France)

^c UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

DISCRIMINANT ANALYSIS;

AROMATICITIES; DESCRIPTORS; DRUG DISCOVERY; ESTIMATION METHODS; ESTIMATION UNCERTAINTIES; LINEAR DISCRIMINANT ANALYSIS; TARGET IDENTIFICATION; TEST SETS;

FORECASTING;

DRUG; LIGAND; PROTEIN;

BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DEVELOPMENT; METABOLISM; PROCEDURES; PROTEIN CONFORMATION; SUPERVISED MACHINE LEARNING; UNCERTAINTY;

COMPUTATIONAL BIOLOGY; DRUG DISCOVERY; LIGANDS; MODELS, MOLECULAR; PHARMACEUTICAL PREPARATIONS; PROTEIN CONFORMATION; PROTEINS; SUPERVISED MACHINE LEARNING; UNCERTAINTY;

EID: 84928681155     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5006004     Document Type: Article

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