QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations

Author:

Valdés-Martiní José R.,Marrero-Ponce YovaniORCID,García-Jacas César R.,Martinez-Mayorga Karina,Barigye Stephen J.,Vaz d‘Almeida Yasser Silveira,Pham-The Hai,Pérez-Giménez Facundo,Morell Carlos A.

Publisher

Springer Science and Business Media LLC

Subject

Library and Information Sciences,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Computer Science Applications

Reference84 articles.

1. Todeschini R, Consonni V (2009) Molecular descriptors for chemoinformatics. In: Mannhold R, Kubinyi H, Folkers G (2009) Methods and principles in medicinal chemistry, Second, Revised and Enlarged ed. vol 1. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, p 2125

2. Brown FK (1998) Chapter 35. Chemoinformatics: what is it and how does it impact drug discovery. In: James AB (ed) Annual reports in medicinal chemistry. Academic Press, New York, pp 375–384

3. Todeschini R et al (2006) DRAGON software: an easy approach to molecular descriptor calculations. MATCH Commun Math Comput Chem 56(2):237–248

4. Hong H et al (2008) Mold2, molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics. J Chem Inf Comput Sci 48(7):1337–1344

5. García-Jacas CR et al (2014) QuBiLS-MIDAS: a parallel free-software for molecular descriptors computation based on multilinear algebraic maps. J Comput Chem 35(18):1395–1409

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