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In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning.
Zang Q, Mansouri K, Williams AJ, Judson RS, Allen DG, Casey WM, Kleinstreuer NC. Zang Q, et al. J Chem Inf Model. 2017 Jan 23;57(1):36-49. doi: 10.1021/acs.jcim.6b00625. Epub 2017 Jan 9. J Chem Inf Model. 2017. PMID: 28006899 Free PMC article.
However, physicochemical properties are also needed to model environmental fate and transport, as well as exposure potential. ...The newly derived models can be employed for rapid estimation of physicochemical properties within an open-source HT …
However, physicochemical properties are also needed to model environmental fate and transport, as well as exposure pote …
In silico prediction of drug-induced rhabdomyolysis with machine-learning models and structural alerts.
Cui X, Liu J, Zhang J, Wu Q, Li X. Cui X, et al. J Appl Toxicol. 2019 Aug;39(8):1224-1232. doi: 10.1002/jat.3808. Epub 2019 Apr 21. J Appl Toxicol. 2019. PMID: 31006880
In the present study, we focused on the modeling and understanding of the molecular basis of DIR of small molecule drugs. A series of machine-learning models were developed using an Online Chemical Modeling Environment platform with a diverse da …
In the present study, we focused on the modeling and understanding of the molecular basis of DIR of small molecule drugs. A series of …