Application of the group contribution method for predicting the toxicity of organic chemicals
1992; Wiley; Volume: 11; Issue: 5 Linguagem: Inglês
10.1002/etc.5620110506
ISSN1552-8618
AutoresChao Gao, Rakesh Govind, Henry H. Tabak,
Tópico(s)Computational Drug Discovery Methods
ResumoAbstract A group contribution method has been developed that uses the LC50 values (measured for fathead minnow) for 130 diverse organic compounds. The 130 selected compounds were constituted from 16 chemical groups with —log(LC50) values ranging from 0.85 to 6.09. The method was then used to predict the LC50 values for 10 additional compounds, not in the training set, with good agreement between the predicted and measured values.
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