Deng, Xiaolong;Tan, Siqiao;Yuan, Chen;Yuan, Zheming published 《QSAR Study on the toxicities of alcohols and phenols based on minimal redundancy maximal relevance and distance correlation feature selection methods》 in 2016. The article was appeared in 《Research Journal of BioTechnology》. They have made some progress in their research.Formula: C10H22O The article mentions the following:
Toxicity prediction can provide important information for environmental protection. The toxicity predictions of 228 alcs. and phenols were performed by quant. structure-activity relationship (QSAR). Feature selection can reduce the training time of modeling, improve the prediction accuracy and enhance the interpretability of a model. Both dependent variables (toxicity) and independent variables (mol. descriptors) of the QSAR data sets are usually continuous variables. The well-known feature selection method, minimal redundancy maximal relevance (mRMR) can eliminate redundancy and extract relevant features effectively but can only be applied to discrete dependent variables. The distance correlation (dCor) can detect the nonlinear correlation of two continuous variables. In the present work, a new mRMR-dCor feature selection method was developed by combining mRMR with dCor and used to construct the QSAR models for three datasets based on the retained mol. descriptors and support vector regression (SVR). mRMR-dCor feature selection method showed better predication performance (the Q2 of three datasets are 0.954, 0.941 and 0.981 resp.) than the reference feature selection methods and other methods reported in literature. In all, mRMR-dCor feature selection has a promising application prospect in the numerous domains of high dimensional feature selections such as QSAR. To complete the study, the researchers used 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .
3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Formula: C10H22O Metabolite observed in cancer metabolism. It has a role as a human metabolite.
Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts