Application of Molecular Topological Descriptors for Clustering a Database of Isothiourea Derivatives in Studying Structure – Activity Relationships

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. Th...

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Bibliographic Details
Published in:Pharmaceutical chemistry journal 2017-07, Vol.51 (4), p.262-271
Main Authors: Andreeva, E. P., Proshin, A. N., Serkov, I. V., Petrova, L. N., Bachurin, S. O.
Format: Article
Language:English
Subjects:
Cytokinins
Medicine
Organic Chemistry
Pharmacology/Toxicology
Pharmacy
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Summary: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.
ISSN:0091-150X
1573-9031
DOI:10.1007/s11094-017-1595-2