ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting

Journal of Chemical Information and Modeling

Volumn 56, Issue 4, 2016, Pages 763-773

  Wang, Ning Ning ^a   Dong, Jie ^a   Deng, Yin Hua ^a   Zhu, Min Feng ^a   Wen, Ming ^a   Yao, Zhi Jiang ^a   Lu, Ai Ping ^b   Wang, Jian Bing ^a   Cao, Dong Sheng ^a,b  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b HONG KONG BAPTIST UNIVERSITY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

CELLS; COMPUTATIONAL CHEMISTRY; CYTOLOGY; DRUG PRODUCTS; FORECASTING; GENETIC ALGORITHMS; HYDROGEN BONDS; LEAST SQUARES APPROXIMATIONS; SUPPORT VECTOR MACHINES; SUPPORT VECTOR REGRESSION;

FUNCTIONAL SIMILARITY; INTESTINAL PERMEABILITIES; MOLECULAR DESCRIPTORS; MULTIVARIATE LINEAR REGRESSIONS; NON DOMINATED SORTING GENETIC ALGORITHM II (NSGA II); PARTIAL LEAST SQUARE (PLS); QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; SUPPORT VECTOR MACHINE REGRESSIONS;

PREDICTIVE ANALYTICS;

ABSORPTION; BIOAVAILABILITY; CACO-2 CELL LINE; CONFORMATION; DRUG DEVELOPMENT; HUMAN; MOLECULAR MODEL; PERMEABILITY; PROCEDURES; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ABSORPTION, PHYSICOCHEMICAL; BIOLOGICAL AVAILABILITY; CACO-2 CELLS; DRUG DISCOVERY; HUMANS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PERMEABILITY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84969277735     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00642     Document Type: Article

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