Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors

Carracedo-Reboredo, Paula; Munteanu, Cristian-Robert; González-Díaz, Humberto; Fernández-Lozano, Carlos

Use this link to cite:

http://hdl.handle.net/2183/26535

Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors

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P.Carracedo-Reboredo_2020_Web_Server_and_R_Library_for_the_Calculation_of_Markov.pdf (437.81 KB)

Identifiers

URI: http://hdl.handle.net/2183/26535

DOI: 10.3390/proceedings2020054028

Publication date

2020-08-20

Authors

Carracedo-Reboredo, Paula

Munteanu, Cristian-Robert

González-Díaz, Humberto

Fernández-Lozano, Carlos

Bibliographic citation

Carracedo-Reboredo, P.; Munteanu, C.R.; González-Díaz, H.; Fernandez-Lozano, C. Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors. Proceedings 2020, 54, 28.

Abstract

{Abstract] Markov Chain Molecular Descriptors (MCDs) have been largely used to solve Cheminformatics problems. The software to perform the calculation is not always available for general users. In this work, we developed the first library in R for the calculation of MCDs and we also report the first public web server for the calculation of MCDs online that include the calculation of a new class of MCDs called Markov Singular values. We also report the first Cheminformatics study of the biological activity of 5644 compounds against colorectal cancer.