title: In silico prediction of rhabdomyolysis of compounds by self-organizing map and support vector machine.
abstract: Rhabdomyolysis is a potentially lethal syndrome resulting in leakage of myocyte intracellular contents into the plasma. Some drugs, such as lipid-lowering drugs and antihistamines, can cause rhabdomyolysis. In this work, a dataset containing 186 chemical compounds causing rhabdomyolysis and 117 drugs not causing rhabdomyolysis was collected. The dataset was split into a training set (containing 230 compounds) and a test set (containing 73 compounds). A Kohonen's self-organizing map (SOM) and a support vector machine (SVM) were applied to develop classification models to differentiate compounds causing and not causing rhabdomyolysis. Using the SOM method, classification accuracies of 93.3% for the training set and 84.5% for the test set were achieved; using the SVM method, classification accuracies of 95.2% for the training set and 84.9% for the test set were achieved. In addition, the extended connectivity fingerprints (ECFP_4) for all the molecules were calculated and analyzed to find the important features of molecules relating to rhabdomyolysis.
authors.affiliation: State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, P.O. Box 53, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, Beijing 100029, PR China.
authors.forename: Xiaoying
authors.initials: X
authors.lastname: Hu
authors.forename: Aixia
authors.initials: A
authors.lastname: Yan
mesh_terms: D064420:Drug-Related Side Effects and Adverse Reactions; D006633:Histamine Antagonists / Q000009:adverse effects / Q000737:chemistry; D006801:Humans; D000960:Hypolipidemic Agents / Q000009:adverse effects / Q000737:chemistry; D008954:Models, Biological; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry; D012206:Rhabdomyolysis / Q000139:chemically induced*; D060388:Support Vector Machine
chemical_list: D006633:Histamine Antagonists; D000960:Hypolipidemic Agents; D004364:Pharmaceutical Preparations