title: Study of drug-drug combinations based on molecular descriptors and physicochemical properties.
abstract: In the present study, molecular descriptors and physicochemical properties were used to encode drug molecules. Based on this molecular representation method, Random forest was applied to construct a drug-drug combination network. After feature selection, an optimal features subset was built, which described the main factors of drugs in our prediction. As a result, the selected features can be clustered into three categories: elemental analysis, chemistry, and geometric features. And all of the three types features are essential elements of the drug-drug combination network. The final prediction model achieved a Matthew's correlation coefficient (MCC) of 0.5335 and an overall prediction accuracy of 88.79% for the 10-fold cross-validation test.
authors.affiliation: School of Life Science, Shanghai University, 333 Nanchen Road, Shanghai 200444, China. Bingniu@shu.edu.cn.
authors.forename: Bing
authors.initials: B
authors.lastname: Niu
authors.forename: Zhihao
authors.initials: Z
authors.lastname: Xing
authors.forename: Manman
authors.initials: M
authors.lastname: Zhao
authors.forename: Haizhong
authors.initials: H
authors.lastname: Huo
authors.forename: Guohua
authors.initials: G
authors.lastname: Huang
authors.forename: Fuxue
authors.initials: F
authors.lastname: Chen
authors.forename: Qiang
authors.initials: Q
authors.lastname: Su
authors.forename: Yin
authors.initials: Y
authors.lastname: Lu
authors.forename: Meng
authors.initials: M
authors.lastname: Wang
authors.forename: Jing
authors.initials: J
authors.lastname: Yang
authors.forename: Lei
authors.initials: L
authors.lastname: Chen
authors.forename: Ling
authors.initials: L
authors.lastname: Tang
authors.forename: Linfeng
authors.initials: L
authors.lastname: Zheng
mesh_terms: D002627:Chemistry, Physical; D004338:Drug Combinations; D057166:High-Throughput Screening Assays; D004364:Pharmaceutical Preparations / Q000737:chemistry*
chemical_list: D004338:Drug Combinations; D004364:Pharmaceutical Preparations