Study on the screening of molecular structure parameter in QSAR model.
Based on the analysis of information flow through the Artificial Neural Network (ANN), a new screening rule of the molecular structure parameter in Quantitative Structure-Activity Relationship (QSAR) was presented by comparing of the values of connection weights and biases of the ANN model. The result showed that model quality and prediction ability of QSAR model, which was constructed by screening structural parameter with ANN, were better than by the method with MLR. The method established the foundation for further study in the mechanism research of the bio-toxicity of organic chemicals.
Gao
Da-Wen
DW
Department of Environmental Science & Engineering, Harbin Institute of Technology, China.
Wang
Peng
P
Yang
Lei
L
Peng
Yong-Zhen
YZ
Liang
Hong
H
D000818:Animals; D004785:Environmental Pollutants / Q000633:toxicity*; D005544:Forecasting; D006801:Humans; D015394:Molecular Structure; D016571:Neural Networks, Computer; D018570:Risk Assessment; D012680:Sensitivity and Specificity; D013329:Structure-Activity Relationship
D004785:Environmental Pollutants