caa a22 4500 445878541 CHVBK 20180317145535.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1007/s11030-010-9288-8 doi (NATIONALLICENCE)springer-10.1007/s11030-010-9288-8 Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps [Elektronische Daten] [Zhi Wang, Aixia Yan] Self-Organizing Map (SOM) models were built to distinguish inhibitors of HMG-CoA reductase from its non-binding decoys. The molecules were represented by five global molecular descriptors and seven 2D property autocorrelation descriptors. Based on these molecular descriptors, 35 HMG-CoA reductase ligands and 1480 decoys were projected into a self-organizing network. In the map, the ligands and the decoys were well separated, where no neuron was occupied by a ligand and a decoy at the same time. Afterward, the discriminating power of the selected molecular descriptors was further validated by extending the datasets to 135 inhibitors. Finally, the SOM approach was subsequently used to identify active compounds in a virtual screening experiment by an external test set which included 32 HMG-CoA reductase inhibitors and 1103 decoys. In this study, 84.4% of the inhibitors (true positives) are retrieved with 15% contamination by non-hits (false positives). The SOM models obtained in this article exhibited powerful ability in virtual screening to find novel inhibitors for HMG-CoA reductase. Springer Science+Business Media B.V., 2010 Self-Organizing Maps (SOM) nationallicence Kohonen's self-organizing Neural Network (KohNN) nationallicence Virtual screening nationallicence Molecular descriptors nationallicence Wang Zhi State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, P.O. Box 53, 100029, Beijing, People's Republic of China aut Yan Aixia State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, P.O. Box 53, 100029, Beijing, People's Republic of China aut Molecular Diversity Springer Netherlands 15/3(2011-08-01), 655-663 1381-1991 15:3<655 2011 15 11030 https://doi.org/10.1007/s11030-010-9288-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11030-010-9288-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang Zhi State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, P.O. Box 53, 100029, Beijing, People's Republic of China aut NATIONALLICENCE 700 1- Yan Aixia State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, P.O. Box 53, 100029, Beijing, People's Republic of China aut NATIONALLICENCE 773 0- Molecular Diversity Springer Netherlands 15/3(2011-08-01), 655-663 1381-1991 15:3<655 2011 15 11030 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer