pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures

Journal of Medicinal Chemistry

Volumn 58, Issue 9, 2015, Pages 4066-4072

  Pires, Douglas E V ^a,b   Blundell, Tom L ^a   Ascher, David B ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b INSTITUTO OSWALDO CRUZ   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; ARTICLE; DRUG ABSORPTION; DRUG DEVELOPMENT; DRUG DISTRIBUTION; DRUG METABOLISM; DRUG TOXICITY; LIPOPHILICITY; MACHINE LEARNING; MOLECULAR WEIGHT; PHARMACOKINETICS; PHARMACOPHORE; PHYSICAL CHEMISTRY; PREDICTION; PROTEIN STRUCTURE; SURFACE AREA; ADVERSE DRUG REACTION; ANIMAL; CACO 2 CELL LINE; CHEMISTRY; COMPUTER GRAPHICS; COMPUTER INTERFACE; CYPRINIDAE; DRUG DATABASE; DRUG DESIGN; DRUG EFFECTS; HUMAN; MOLECULAR LIBRARY; RAT; SOFTWARE; TETRAHYMENA PYRIFORMIS; THEORETICAL MODEL; TOXICITY; TOXICITY TESTING;

MOLECULAR LIBRARY;

ANIMALS; CACO-2 CELLS; COMPUTER GRAPHICS; CYPRINIDAE; DATABASES, PHARMACEUTICAL; DRUG DESIGN; DRUG-RELATED SIDE EFFECTS AND ADVERSE REACTIONS; HUMANS; MODELS, THEORETICAL; PHARMACOKINETICS; RATS; SMALL MOLECULE LIBRARIES; SOFTWARE; TETRAHYMENA PYRIFORMIS; TOXICITY TESTS; USER-COMPUTER INTERFACE;

EID: 84929377653     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/acs.jmedchem.5b00104     Document Type: Article

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