Application of Molecular Topological Descriptors for Clustering a Database of Isothiourea Derivatives in Studying Structure – Activity Relationships
- Authors: Andreeva E.P.1, Proshin A.N.1, Serkov I.V.1, Petrova L.N.1, Bachurin S.O.1
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Affiliations:
- Institute of Physiologically Active Compounds, Russian Academy of Sciences
- Issue: Vol 51, No 4 (2017)
- Pages: 262-271
- Section: Article
- URL: https://journals.rcsi.science/0091-150X/article/view/244562
- DOI: https://doi.org/10.1007/s11094-017-1595-2
- ID: 244562
Cite item
Abstract
A database of some S,N,N,N′-tetrasubstituted isothiourea derivatives possessing neuroprotective properties was successfully clustered in order to study the quantitative structure – activity relationship. Clustering by k-means was carried out in the factor space of topological descriptors. The identified clusters were combined according to analyses of intra- and intercluster distances. The initial number of clusters in the k-means clustering was determined from the number of iterations for which a solution was obtained. The homogeneity of the database and the identified clusters was estimated by using a coefficient of molecular diversity. A plot of the database compounds as points in factor space led to a conclusion about the successful applicability of the proposed clustering approach.
About the authors
E. P. Andreeva
Institute of Physiologically Active Compounds, Russian Academy of Sciences
Author for correspondence.
Email: admiandrew@yandex.ru
Russian Federation, 1 Severnyi Proezd, Chernogolovka, Moscow Oblast, 142432
A. N. Proshin
Institute of Physiologically Active Compounds, Russian Academy of Sciences
Email: admiandrew@yandex.ru
Russian Federation, 1 Severnyi Proezd, Chernogolovka, Moscow Oblast, 142432
I. V. Serkov
Institute of Physiologically Active Compounds, Russian Academy of Sciences
Email: admiandrew@yandex.ru
Russian Federation, 1 Severnyi Proezd, Chernogolovka, Moscow Oblast, 142432
L. N. Petrova
Institute of Physiologically Active Compounds, Russian Academy of Sciences
Email: admiandrew@yandex.ru
Russian Federation, 1 Severnyi Proezd, Chernogolovka, Moscow Oblast, 142432
S. O. Bachurin
Institute of Physiologically Active Compounds, Russian Academy of Sciences
Email: admiandrew@yandex.ru
Russian Federation, 1 Severnyi Proezd, Chernogolovka, Moscow Oblast, 142432