Wang, Liguo;Zhao, Lu;Liu, Xian;Fu, Jianjie;Zhang, Aiqian published 《SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens》. The research results were published in《Environmental Science & Technology》 in 2021.Quality Control of 4-(2-Phenylpropan-2-yl)phenol The article conveys some information:
Deep learning (DL) offers an unprecedented opportunity to revolutionize the landscape of toxicity prediction based on quant. structure-activity relationship (QSAR) studies in the big data era. However, the structural description in the reported DL-QSAR models is still restricted to the two-dimensional level. Inspired by point clouds, a type of geometric data structure, a novel three-dimensional (3D) mol. surface point cloud with electrostatic potential (SepPC) was proposed to describe chem. structures. Each surface point of a chem. is assigned its 3D coordinate and mol. electrostatic potential. A novel DL architecture SepPCNET was then introduced to directly consume unordered SepPC data for toxicity classification. The SepPCNET model was trained on 1317 chems. tested in a battery of 18 estrogen receptor-related assays of the ToxCast program. The obtained model recognized the active and inactive chems. at accuracies of 82.8 and 88.9%, resp., with a total accuracy of 88.3% on the internal test set and 92.5% on the external test set, which outperformed other up-to-date machine learning models and succeeded in recognizing the difference in the activity of isomers. Addnl. insights into the toxicity mechanism were also gained by visualizing critical points and extracting data-driven point features of active chems.4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) were involved in the experimental procedure.
4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Quality Control of 4-(2-Phenylpropan-2-yl)phenol 4-(2-Phenylpropan-2-yl)phenol is a useful reagent for preparing and characterizing aromatic polyphosphonates as high refractive index polymers.
Reference:
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Alcohols – Chemistry LibreTexts