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- W2365720190 abstract "Objective: To predict the relationship between the toxicity and the structural parameters of Benzene drugs,a 3D-QSAR(three dimensional quantitative structure-activity relationship) model was established.Methods: By determining their lowest energy conformation,molecules are aligned according to one specific rule and the scope of the molecular field is defined around the aligned molecules.The characters of the molecule field such as the electrostatic and steric interaction energies are calculated.Then Partial Least Square(PLS) method is exploited to analyze the relationship between the toxicity of compounds and characters of the molecular field and finally Comparative Molecular Field Analysis(CoMFA) model was built.Results: The cross-validated q~2 of the model is 0.731 and the cross-validated r~2 is 0.973,so the predictive abilities of these models are considerable.Conclusion: This model has a good predictive ability.To reduce the bulk of substitutent in the para-position and ortho-position of methyl or decrease the negative charge of substitutent in the para-position and ortho-position of methyl can increase the toxicity." @default.
- W2365720190 created "2016-06-24" @default.
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- W2365720190 date "2006-01-01" @default.
- W2365720190 modified "2023-09-22" @default.
- W2365720190 title "3D-QSAR Discovery of Toxicity and Chemical Parameters of Benzene Drugs" @default.
- W2365720190 hasPublicationYear "2006" @default.
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