caa a22 4500 445878827 CHVBK 20180317145536.0 cr unu---uuuuu 170323e20111101xx s 000 0 eng 10.1007/s11030-011-9321-6 doi (NATIONALLICENCE)springer-10.1007/s11030-011-9321-6 A classification study of human β 3-adrenergic receptor agonists using BCUT descriptors [Elektronische Daten] [Ming Hao, Yan Li, Yonghua Wang, Shuwei Zhang] Experimental EC50s for 202 human β 3-AR agonists are used to develop classification models as a potential screening tool for a large library of target compounds before synthesis. A variable selection approach from random forests (VS-RF) is used to extract the structural information most relevant to the human β 3-AR activation properties of the collected data set. The obtained results indicate that the VS-RF method can be used for variable selection with smallest sets of non-redundant descriptors with highly predictive accuracy (Q ex% = 96% for the external prediction set). Thus, the proposed VS-RF models should be helpful for screening of potential human β 3-AR agonists before chemical synthesis in drug development. Springer Science+Business Media B.V., 2011 Human β 3-adrenergic receptor agonists nationallicence Variable selection nationallicence Dragon descriptors nationallicence Random forest nationallicence Hao Ming Department of Materials Science and Chemical Engineering, Dalian University of Technology, 116024, Dalian, Liaoning, China aut Li Yan Department of Materials Science and Chemical Engineering, Dalian University of Technology, 116024, Dalian, Liaoning, China aut Wang Yonghua Center of Bioinformatics, Northwest A&F University, 71210, Yangling, Shaanxi, China aut Zhang Shuwei Department of Materials Science and Chemical Engineering, Dalian University of Technology, 116024, Dalian, Liaoning, China aut Molecular Diversity Springer Netherlands 15/4(2011-11-01), 877-887 1381-1991 15:4<877 2011 15 11030 https://doi.org/10.1007/s11030-011-9321-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11030-011-9321-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hao Ming Department of Materials Science and Chemical Engineering, Dalian University of Technology, 116024, Dalian, Liaoning, China aut NATIONALLICENCE 700 1- Li Yan Department of Materials Science and Chemical Engineering, Dalian University of Technology, 116024, Dalian, Liaoning, China aut NATIONALLICENCE 700 1- Wang Yonghua Center of Bioinformatics, Northwest A&F University, 71210, Yangling, Shaanxi, China aut NATIONALLICENCE 700 1- Zhang Shuwei Department of Materials Science and Chemical Engineering, Dalian University of Technology, 116024, Dalian, Liaoning, China aut NATIONALLICENCE 773 0- Molecular Diversity Springer Netherlands 15/4(2011-11-01), 877-887 1381-1991 15:4<877 2011 15 11030 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer