Towards better BBB passage prediction using an extensive and curated data set

Molecular Informatics

Volumn 34, Issue 5, 2015, Pages 308-330

  Brito Sánchez, Yoan ^a,b   Marrero Ponce, Yovani ^b,c,d   Barigye, Stephen J ^b,e   Yaber Goenaga, Iván ^c   Morell Pérez, Carlos ^f   Le Thi Thu, Huong ^g   Cherkasov, Artem ^a  

^a UNIVERSITY OF BRITISH COLUMBIA   (Canada)

^b Unit of Computer Aided Molecular biosilico Discovery and Bioinformatic Research   (Colombia)

^c UNIVERSIDAD TECNOLÓGICA DE BOLÍVAR   (Colombia)

^d UNIVERSIDAD DE CARTAGENA   (Colombia)

^e FEDERAL UNIVERSITY OF LAVRAS   (Brazil)

^f CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

^g VIETNAM NATIONAL UNIVERSITY   (Viet Nam)

Author keywords

BBB endpoint; Blood brain barrier; Dragon descriptor; Linear discriminant analysis; Multiple linear regression; P glycoprotein; Quantitative structure pharmacokinetic (property) relationship

Indexed keywords

CENTRAL NERVOUS SYSTEM AGENTS; MULTIDRUG RESISTANCE PROTEIN; OCTANOL; WATER;

ARTICLE; BLOOD BRAIN BARRIER; BRAIN DISEASE; CENTRAL NERVOUS SYSTEM; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; COMPUTER PROGRAM; DATA ANALYSIS; DISCRIMINANT ANALYSIS; DRUG PENETRATION; DRUG RESEARCH; DRUG TARGETING; DRUG TRANSPORT; GENETIC ALGORITHM; HIGH THROUGHPUT SCREENING; HUMAN; LINEAR DISCRIMINANT ANALYSIS; MACHINE LEARNING; MOLECULAR WEIGHT; MOLECULE; MULTIPLE LINEAR REGRESSION ANALYSIS; PARTITION COEFFICIENT; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PHARMACOKINETIC RELATION; STATISTICAL ANALYSIS; STATISTICAL MODEL; STATISTICAL PARAMETERS; ANIMAL; BIOLOGICAL MODEL; COMPUTER SIMULATION; PHYSIOLOGY;

ANIMALS; BLOOD-BRAIN BARRIER; COMPUTER SIMULATION; HUMANS; MODELS, CARDIOVASCULAR; MODELS, NEUROLOGICAL;

EID: 84930640106     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201400118     Document Type: Article

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