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Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Antitumor Activity of Anthrapyrazole Derivatives

An approach using multivariate adaptive regression splines (MARSplines) was applied for quantitative structure–activity relationship studies of the antitumor activity of anthrapyrazoles. At the first stage, the structures of anthrapyrazole derivatives were subjected to geometrical optimization by th...

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Detalles Bibliográficos
Autores principales: Gackowski, Marcin, Szewczyk-Golec, Karolina, Pluskota, Robert, Koba, Marcin, Mądra-Gackowska, Katarzyna, Woźniak, Alina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9104800/
https://www.ncbi.nlm.nih.gov/pubmed/35563523
http://dx.doi.org/10.3390/ijms23095132
Descripción
Sumario:An approach using multivariate adaptive regression splines (MARSplines) was applied for quantitative structure–activity relationship studies of the antitumor activity of anthrapyrazoles. At the first stage, the structures of anthrapyrazole derivatives were subjected to geometrical optimization by the AM1 method using the Polak–Ribiere algorithm. In the next step, a data set of 73 compounds was coded over 2500 calculated molecular descriptors. It was shown that fourteen independent variables appearing in the statistically significant MARS model (i.e., descriptors belonging to 3D-MoRSE, 2D autocorrelations, GETAWAY, burden eigenvalues and RDF descriptors), significantly affect the antitumor activity of anthrapyrazole compounds. The study confirmed the benefit of using a modern machine learning algorithm, since the high predictive power of the obtained model had proven to be useful for the prediction of antitumor activity against murine leukemia L1210. It could certainly be considered as a tool for predicting activity against other cancer cell lines.