Descriptor selection via log-sum regularization for the biological activities of chemical structure - Liang Yong

The quantitative structure-activity relationship (QSAR) model searches for a reliable relationship between the chemical structure and biological activities in the field of drug design and discovery.(1) Background: In the study of QSAR, the chemical structures of compounds are encoded by a substantial number of descriptors. Some redundant, noisy and irrelevant descriptors result in a side-effect for the QSAR model. Meanwhile, too many descriptors can result in overfitting or low correlation between chemical structure and biological bioactivity.(2) Methods: We use novel log-sum regularization to select quite a few descriptors that are relevant to biological activities. In addition, a coordinate descent algorithm, which uses novel univariate log-sum thresholding for updating the estimated coefficients, has been developed for the QSAR model.(3) Results: Experimental results on artificial and four QSAR datasets demonstrate that our proposed log-sum method has good performance among state-of-the-art methods.(4) Conclusions: Our proposed multiple linear regression with log-sum penalty is an effective technique for both descriptor selection and prediction of biological activity. View Full-Text