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SAR and QSAR in Environmental Research Volume 27, 2016 - Issue 12
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Articles

N-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis

C. R. García-JacasEscuela de Sistemas y Computación, Pontificia Universidad Católica del Ecuador Sede Esmeraldas (PUCESE), Esmeraldas, Ecuador;Grupo de Investigación de Bioinformática, Instituto de Química, Universidad Nacional Autónoma de México (UNAM), Ciudad de México, D.F, México;Grupo de Investigacion de Bioinformatica, Universidad de las Ciencias Informaticas (UCI), La Habana, CubaCorrespondence[email protected]
,
Y. Marrero-PonceGrupo de Medicina Molecular y Traslacional (MeM&T), Universidad San Francisco de Quito (USFQ), Quito, Ecuador;Instituto de Simulación Computacional (ISC-USFQ), Universidad San Francisco de Quito (USFQ), Quito, Ecuador
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S. J. BarigyeDepartment of Chemistry, McGill University, Montréal, Québec, Canada
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T. Hernández-OrtegaGrupo de Investigacion de Bioinformatica, Universidad de las Ciencias Informaticas (UCI), La Habana, Cuba
,
L. Cabrera-LeyvaGrupo de Investigación de Inteligencia Artificial (AIRES), Universidad de Camagüey, Camagüey, Cuba
&
A. Fernández-CastilloGrupo de Investigacion de Bioinformatica, Universidad de las Ciencias Informaticas (UCI), La Habana, Cuba
Pages 949-975 | Received 07 Jun 2016, Accepted 30 Aug 2016, Published online: 06 Oct 2016

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C. R. García-Jacas, Y. Marrero-Ponce, T. Hernández-Ortega, K. Martinez-Mayorga, L. Cabrera-Leyva, J. C. Ledesma-Romero, I. Aguilera-Fernández & A. R. Rodríguez-León. (2017) Tensor algebra-based geometric methodology to codify central chirality on organic molecules. SAR and QSAR in Environmental Research 28:6, pages 541-556.
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C. R. García-Jacas, K. Martinez-Mayorga, Y. Marrero-Ponce & J. L. Medina-Franco. (2017) Conformation-dependent QSAR approach for the prediction of inhibitory activity of bromodomain modulators. SAR and QSAR in Environmental Research 28:1, pages 41-58.
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Articles from other publishers (9)

Ernesto Contreras-Torres, Yovani Marrero-Ponce, Julio E. Terán, Guillermin Agüero-Chapin, Agostinho Antunes & César R. García-Jacas. (2022) Fuzzy spherical truncation-based multi-linear protein descriptors: From their definition to application in structural-related predictions. Frontiers in Chemistry 10.
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César R. García‐Jacas, Yovani Marrero‐Ponce, Ricardo Vivas‐Reyes, José Suárez‐Lezcano, Felix Martinez‐Rios, Julio E. Terán & Longendri Aguilera‐Mendoza. (2020) Distributed and multicore QuBiLS‐MIDAS software v2.0: Computing chiral, fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra. Journal of Computational Chemistry 41:12, pages 1209-1227.
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César R. García‐Jacas, Yovani Marrero‐Ponce, Carlos A. Brizuela, José Suárez‐Lezcano & Felix Martinez‐Rios. (2019) Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding. Journal of Computational Chemistry 41:3, pages 203-217.
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Yovani Marrero-Ponce, Julio E. Teran, Ernesto Contreras-Torres, César R. García-Jacas, Yunierkis Perez-Castillo, Nestor Cubillan, Facundo Peréz-Giménez & José R. Valdés-Martini. (2020) LEGO-based generalized set of two linear algebraic 3D bio-macro-molecular descriptors: Theory and validation by QSARs. Journal of Theoretical Biology 485, pages 110039.
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Julio E. Terán, Yovani Marrero-Ponce, Ernesto Contreras-Torres, César R. García-Jacas, Ricardo Vivas-Reyes, Enrique Terán & F. Javier Torres. (2019) Tensor Algebra-based Geometrical (3D) Biomacro-Molecular Descriptors for Protein Research: Theory, Applications and Comparison with other Methods. Scientific Reports 9:1.
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César R. García-Jacas, Lisset Cabrera-Leyva, Yovani Marrero-Ponce, José Suárez-Lezcano, Fernando Cortés-Guzmán, Mario Pupo-Meriño & Ricardo Vivas-Reyes. (2018) Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs). Journal of Cheminformatics 10:1.
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César R. García-Jacas, Lisset Cabrera-Leyva, Yovani Marrero-Ponce, José Suárez-Lezcano, Fernando Cortés-Guzmán & Luis A. García-González. (2018) GOWAWA Aggregation Operator-based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding. Molecular Informatics 37:12, pages 1800039.
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José R. Mora, Edgar A. Márquez & Luis Calle. (2018) Computational molecular modelling of N-cinnamoyl and hydroxycinnamoyl amides as potential α-glucosidase inhibitors. Medicinal Chemistry Research 27:9, pages 2214-2223.
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José R. Valdés-Martiní, Yovani Marrero-Ponce, César R. García-Jacas, Karina Martinez-Mayorga, Stephen J. Barigye, Yasser Silveira Vaz d‘Almeida, Hai Pham-The, Facundo Pérez-Giménez & Carlos A. Morell. (2017) QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations. Journal of Cheminformatics 9:1.
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