文章基本信息

标题：Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors
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作者：Paula Carracedo-Reboredo ; Cristian R. Munteanu ; Humbert González-Díaz 等
期刊名称：Proceedings
电子版ISSN：2504-3900
出版年度：2020
卷号：55
期号：8
页码：28
DOI：10.3390/proceedings2020054028
语种：English
出版社：MDPI AG
摘要：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.