Binary Classification of CNS and PNS Drugs
- 作者: Polianchik D.1, Grigor’ev V.1, Sandakov G.1, Yarkov A.1, Bachurin S.2, Raevskii O.1
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隶属关系:
- Department of Computer-Aided Molecular Design, Institute of Physiologically Active Substances, Russian Academy of Sciences
- Department of Biomedicinal Chemistry, Institute of Physiologically Active Substances, Russian Academy of Sciences
- 期: 卷 50, 编号 12 (2017)
- 页面: 800-804
- 栏目: Article
- URL: https://journals.rcsi.science/0091-150X/article/view/244482
- DOI: https://doi.org/10.1007/s11094-017-1535-1
- ID: 244482
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详细
Stable classification predictive models of 626 drugs acting on the central (CNS) and peripheral (PNS) nervous systems were constructed based on linear discriminant analysis, logistic regression, random forest, and support vector machine methods with physicochemical descriptors characterizing the steric factors, electrostatic interactions, and H-bonding features. Internal cross-validations demonstrated that these models possessed satisfactory statistical properties.
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作者简介
D. Polianchik
Department of Computer-Aided Molecular Design, Institute of Physiologically Active Substances, Russian Academy of Sciences
编辑信件的主要联系方式.
Email: danielpolian@yahoo.com
俄罗斯联邦, Chernogolovka, Moscow Region, 142432
V. Grigor’ev
Department of Computer-Aided Molecular Design, Institute of Physiologically Active Substances, Russian Academy of Sciences
Email: danielpolian@yahoo.com
俄罗斯联邦, Chernogolovka, Moscow Region, 142432
G. Sandakov
Department of Computer-Aided Molecular Design, Institute of Physiologically Active Substances, Russian Academy of Sciences
Email: danielpolian@yahoo.com
俄罗斯联邦, Chernogolovka, Moscow Region, 142432
A. Yarkov
Department of Computer-Aided Molecular Design, Institute of Physiologically Active Substances, Russian Academy of Sciences
Email: danielpolian@yahoo.com
俄罗斯联邦, Chernogolovka, Moscow Region, 142432
S. Bachurin
Department of Biomedicinal Chemistry, Institute of Physiologically Active Substances, Russian Academy of Sciences
Email: danielpolian@yahoo.com
俄罗斯联邦, Chernogolovka, Moscow Region, 142432
O. Raevskii
Department of Computer-Aided Molecular Design, Institute of Physiologically Active Substances, Russian Academy of Sciences
Email: danielpolian@yahoo.com
俄罗斯联邦, Chernogolovka, Moscow Region, 142432