QuBiLS‑MAS, Open Source Multi‑Platform Software for Atom‑ and Bond‑Based Topological (2D) and Chiral (2.5D) Algebraic Molecular Descriptors Computations
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Date
2017
Journal Title
Journal ISSN
Volume Title
Publisher
Journal of Cheminformatics
Abstract
In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational Design-Computer Aided Rational Drug Design) molecular descriptors. These MDs codify molecular information based on the bilinear, quadratic and linear algebraic forms and the graph-theoretical electronic-density and edge-adjacency matrices in order to consider atom- and bond-based relations, respectively. These MDs have been successfully applied in the screening of chemical compounds of different therapeutic applications ranging from antimalarials, antibacterials, tyrosinase inhibitors and so on. To compute these MDs, a computational program with the same name was initially developed. However, this in house software barely offered the functionalities required in contemporary molecular modeling tasks, in addition to the inherent limitations that made its usability impractical. Therefore, the present manuscript introduces the QuBiLS-MAS (acronym for Quadratic, Bilinear and N-Linear mapS based on graph-theoretic electronic-density Matrices and Atomic weightingS) software designed to compute topological (0–2.5D) molecular descriptors based on bilinear, quadratic and linear algebraic forms for atom- and bond-based relations.
Description
Keywords
ToMoCoMD-CARDD, QuBiLS-MAS, Linear, open source software
Citation
Valdés-Martiní, J. R., Marrero-Ponce, Y., García-Jacas, C. R., Martinez-Mayorga, K., Barigye, S. J., Vaz d‘Almeida, Y. S., ... & Morell, C. A. (2017). QuBiLS-MAS, open source multi-platform software for atom-and bond-based topological (2D) and chiral (2.5 D) algebraic molecular descriptors computations. Journal of Cheminformatics, 9(1), 1-26.https://doi.org/10.1186/s13321-017-0211-5