In silico toxicity prediction by support vector machine and SMILES representation-based string kernel

SAR and QSAR in Environmental Research

Volumn 23, Issue 1-2, 2012, Pages 141-153

  Cao, D S ^a   Zhao, J C ^a   Yang, Y N ^a   Zhao, C X ^b   Yan, J ^a   Liu, S ^a   Hu, Q N ^c   Xu, Q S ^a   Liang, Y Z ^a  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b CHANGSHA UNIVERSITY   (China)

^c WUHAN UNIVERSITY   (China)

Author keywords

simplified molecular input line entry specification (SMILES); string kernel; structure toxicity relationship (STR); support vector machine (SVM); toxicity prediction

Indexed keywords

BOND STRENGTH (CHEMICAL); CLASSIFICATION (OF INFORMATION); FORECASTING; INDICATORS (CHEMICAL); MOLECULES; SUPPORT VECTOR MACHINES; TOXICITY;

HARMFUL EFFECTS; IN-SILICO; SIMPLIFIED MOLECULAR INPUT LINE ENTRY SPECIFICATION; STATE OF THE ART; STRING KERNEL; STRUCTURE-TOXICITY RELATIONSHIP; SUPPORT VECTOR MACHINE; SUPPORT VECTOR MACHINES ALGORITHMS; SUPPORT VECTORS MACHINE; TOXICITY PREDICTIONS;

SPECIFICATIONS;

EID: 84863116063     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/1062936X.2011.645874     Document Type: Article

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