Binary Classification of CNS and PNS Drugs

D. E. Polianchik; V. Yu. Grigor’ev; G. I. Sandakov; A. V. Yarkov; S. O. Bachurin; O. A. Raevskii

doi:10.1007/s11094-017-1535-1

Binary Classification of CNS and PNS Drugs

Authors: Polianchik D.E.¹, Grigor’ev V.Y.¹, Sandakov G.I.¹, Yarkov A.V.¹, Bachurin S.O.², Raevskii O.A.¹
Affiliations:
1. Department of Computer-Aided Molecular Design, Institute of Physiologically Active Substances, Russian Academy of Sciences
2. Department of Biomedicinal Chemistry, Institute of Physiologically Active Substances, Russian Academy of Sciences
Issue: Vol 50, No 12 (2017)
Pages: 800-804
Section: 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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Abstract

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.