3D-QSAR Study on Acute Toxicity of Halogenated Phenol to Green Fluorescent Protein Using CoMFA and CoMSIA

Hong Xia Liu; Guo Hua Zhao

doi:10.4028/www.scientific.net/AMM.295-298.95

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 295-2983D-QSAR Study on Acute Toxicity of Halogenated...

3D-QSAR Study on Acute Toxicity of Halogenated Phenol to Green Fluorescent Protein Using CoMFA and CoMSIA

Abstract:

3D-QSAR studies of halogenated phenols screening for acute toxicity were performed by comparative molecular ﬁeld analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. Groups’ data has been modeled to obtain an average estimate and a predictive value for ranking and screening purposes. CoMFA and CoMSIA models have given cross-validation regression coefficient (q²) values of more than 0.80 and correlation coefficient (R²) value of more than 0. 96, which validated for their prediction, could be applied to predict unavailable data.

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Periodical:

Applied Mechanics and Materials (Volumes 295-298)

Pages:

95-99

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.295-298.95

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Online since:

February 2013

Authors:

Hong Xia Liu, Guo Hua Zhao

Keywords:

Comparative Molecular Feld Analysis (CoMFA), Comparative Molecular Similarity Indices Analysis (CoMSIA), Halogenated Phenol, Quantitative Structure-Activity Relationship (QSAR), Toxicity (–lgEC₅₀)

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