Computer-aided prediction of toxicity with substructure pattern and random forest

Journal of Chemometrics

Volumn 26, Issue 1, 2012, Pages 7-15

  Cao, Dong Sheng ^a   Yang, Yan Ning ^a   Zhao, Jian Chao ^a   Yan, Jun ^a   Liu, Shao ^a   Hu, Qian Nan ^b   Xu, Qing Song ^a   Liang, Yi Zend ^a  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b WUHAN UNIVERSITY   (China)

Author keywords

Computational toxicology; Fingerprints; Random forest; Structure toxicity relationship; Substructure patterns

Indexed keywords

CLASSIFICATION (OF INFORMATION); DISTRIBUTED COMPUTER SYSTEMS; FORECASTING; FORESTRY;

COMPUTATIONAL TOXICOLOGY; COMPUTER-AIDED; DATA SET; DRUG DEVELOPMENT; DRUG RESEARCH; FINGERPRINT; RANDOM FORESTS; RESEARCH PROCESS; STRUCTURE-TOXICITY RELATIONSHIP; SUBSTRUCTURE PATTERNS;

TOXICITY;

EID: 84863022952     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.1416     Document Type: Article

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