Concepedia

The rat acute oral toxicity of trifluoromethyl compounds (TFMs): a computational toxicology study combining the 2D-QSTR, read-across and consensus modeling methods

Xinyi Lu, Xin Wang, Shuo Chen, Tengjiao Fan, Lijiao Zhao, Rugang Zhong, Guohui Sun

Archives of Toxicology · 2024 · 16 citations · 49 references

DOI

Concepts

References

49

Beware of q2!

Alexander Golbraikh, Alexander Tropsha · Journal of Molecular Graphics and Modelling · 2002 · 3.7K citations

The Many Roles for Fluorine in Medicinal Chemistry

William K. Hagmann · Journal of Medicinal Chemistry · 2008 · 3.6K citations · Full text

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PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints

Chun Wei Yap · Journal of Computational Chemistry · 2010 · 3K citations · Full text

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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

Alexander Tropsha, Paola Gramatica, Vijay K. Gombar · QSAR & Combinatorial Science · 2003 · 2.2K citations

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Synthesis and Biological Evaluation of the 1,5-Diarylpyrazole Class of Cyclooxygenase-2 Inhibitors:  Identification of 4-[5-(4-Methylphenyl)-3- (trifluoromethyl)-1<i>H</i>-pyrazol-1-yl]benzenesulfonamide (SC-58635, Celecoxib)

Thomas D. Penning, John J. Talley, Stephen R. Bertenshaw et al. · Journal of Medicinal Chemistry · 1997 · 2K citations · Full text

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