Improved 3D-QSAR Analyzes for the Predictive Toxicology of Polybrominated Diphenyl Ethers with CoMFA/CoMSIA and DFT

With the popular methods of CoMFA and CoMSIA, three-dimensional quantitative structure-activity relationships (QSARs) were newly developed for the toxicity of polybrominated diphenyl ethers (PBDEs). The choice of optimized geometries by density functional theory (DFT) as molecular template and the RMSD-based molecular alignment strategy might mostly contribute to the QSAR improvement, which was highlighted specifically by … Continued

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