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- Title
Binary Classification of CNS and PNS Drugs.
- Authors
Polianchik, D.; Grigor'ev, V.; Sandakov, G.; Yarkov, A.; Bachurin, S.; Raevskii, O.
- 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.
- Subjects
HYDROGEN bonding; PERIPHERAL nervous system physiology; LOGISTIC regression analysis; SUPPORT vector machines; ELECTROSTATIC interaction
- Publication
Pharmaceutical Chemistry Journal, 2017, Vol 50, Issue 12, p800
- ISSN
0091-150X
- Publication type
Article
- DOI
10.1007/s11094-017-1535-1