An article Correlation between the structure and skin permeability of compounds WOS:000652602100026 published article about PREDICTION; MOLECULES in [Zeng, Ruolan; Deng, Jiyong; Dang, Limin; Yu, Xinliang] Hunan Inst Engn, Hunan Prov Key Lab Environm Catalysis & Waste Reg, Coll Mat & Chem Engn, Xiangtan 411104, Hunan, Peoples R China in 2021, Cited 23. The Name is Mequinol. Through research, I have a further understanding and discovery of 150-76-5. Safety of Mequinol
A three-descriptor quantitative structure-activity/toxicity relationship (QSAR/QSTR) model was developed for the skin permeability of a sufficiently large data set consisting of 274 compounds, by applying support vector machine (SVM) together with genetic algorithm. The optimal SVM model possesses the coefficient of determination R-2 of 0.946 and root mean square (rms) error of 0.253 for the training set of 139 compounds; and a R-2 of 0.872 and rms of 0.302 for the test set of 135 compounds. Compared with other models reported in the literature, our SVM model shows better statistical performance in a model that deals with more samples in the test set. Therefore, applying a SVM algorithm to develop a nonlinear QSAR model for skin permeability was achieved.
Safety of Mequinol. About Mequinol, If you have any questions, you can contact Zeng, RL; Deng, JY; Dang, LM; Yu, XL or concate me.
Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles