Binary Classification of CNS and PNS Drugs

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 ste...

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Bibliographic Details
Published in:Pharmaceutical chemistry journal 2017-03, Vol.50 (12), p.800-804
Main Authors: Polianchik, D. E., Grigor’ev, V. Yu, Sandakov, G. I., Yarkov, A. V., Bachurin, S. O., Raevskii, O. A.
Format: Article
Language:English
Subjects:
Analysis
Drugs
Medicine
Organic Chemistry
Pharmacology/Toxicology
Pharmacy
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Summary: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.
ISSN:0091-150X
1573-9031
DOI:10.1007/s11094-017-1535-1