QuBiLs-MIDAS Publications

QuBiLS-MIDAS Theory

  1. Cubillán, N.; Marrero-Ponce, Y.; Ariza-Rico, R.; Barigye, S. J.; García-Jacas, C. R.; Valdés-Martiní, J. R.; Alvarado, Y. J. Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications. Journal of Mathematical Chemistry. 2015, 53(9), 2028-2064. DOI: 10.1007/s10910-015-0533-3
  2. Marrero-Ponce, Y.; García-Jacas, C. R.; Barigye, S. J.; Valdés-Martiní, J. R.; Rivera-Borroto, O. M.; Pino-Urias, R. W.; Cubillán, N.; Alvarado, Y. J. Optimum Search Strategies or Novel 3D Molecular Descriptors: is there a Stalemate? Current Bioinformatics. 2015, 10(5), 533-564. DOI: 10.2174/1574893610666151008011457
  3. García-Jacas, C. R.; Marrero-Ponce, Y.; Barigye, S. J.; Valdés-Martiní, J. R.; Rivera-Borroto, O. M.; Verbel, J. O. N-Linear Algebraic Maps to Codify Chemical Structures: is a suitable generalization to the atom-pairs approaches? Current Drug Metabolism. 2014, 15(4), 441-469. DOI: 10.2174/1389200215666140605124506
  4. García-Jacas, C. R.; Contreras-Torres, E.; Marrero-Ponce, Y.; Pupo-Meriño, M.; Barigye, S. J.; Cabrera-Leyva, L. Examining the predictive accuracy of the novel 3D N‑linear algebraic molecular codifications on benchmark datasets. Journal of Cheminformatics. 2016, 8(10), 1-16. DOI: 10.1186/s13321-016-0122-x
  5. García-Jacas, C. R.; Marrero-Ponce, Y.; Barigye, S. J.; Hernández-Ortega, T.; Cabrera-Leyva, L.; Fernández-Castillo, A. N-tuples Topological/Geometric Cutoffs for 3D N-Linear Algebraic Molecular Codifications: Variability, Linear Independence and QSAR Analysis. SAR and QSAR in Environmental Research. 2016, 27 (12), 949-975. DOI: 10.1080/1062936X.2016.1231714
  6. García-Jacas, C. R.; Marrero‐Ponce, Y.; Hernández-Ortega, T.; Martinez-Mayorga, K.; Cabrera-Leyva, L.; Ledesma-Romero, J. C.; Aguilera-Fernández, I.; Rodríguez-León, A. R. Tensor algebra-based geometric methodology to codify central chirality on organic molecules. SAR and QSAR in Environmental Research. 2017, 28 (6), 541-556. DOI: 10.1080/1062936X.2017.1344729
  7. García-Jacas, C. R.; Cabrera-Leyva, L.; Marrero‐Ponce, Y.; Suárez‐Lezcano, J.; Cortés‐Guzmán, F.; García‐González, L. A. GOWAWA Aggregation Operator‐based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding. Molecular Informatics. 2018, 37 (12), 1-13. DOI: 10.1002/minf.201800039
  8. García-Jacas, C. R.; Cabrera-Leyva, L.; Marrero‐Ponce, Y.; Suárez‐Lezcano, J.; Cortés‐Guzmán, F.; Pupo-Meriño, M.; Vivas-Reyes, R. Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs). Journal of Cheminformatics. 2018, 10 (51), 1-17. DOI: 10.1186/s13321-018-0306-7

QuBiLS-MIDAS Software

  1. García-Jacas, C. R.; Marrero-Ponce, Y.; Acevedo-Martínez, L.; Barigye, S. J.; Valdés-Martiní, J. R.; Contreras-Torres, E. QuBiLS-MIDAS: A Parallel Free-Software for Molecular Descriptors Computation based on Multi-Linear Algebraic Maps. Journal of Computational Chemistry. 2014, 35(18), 1395–1409. DOI: 10.1002/jcc.23640
  2. García-Jacas, C. R.; Aguilera-Mendoza, L.; González-Pérez, R.; Marrero-Ponce, Y.; Acevedo-Martínez, L.; Barigye, S. J.; Avdeenko, T. Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps. Molecular Informatics. 2015, 34 (1), 60-69. DOI: 10.1002/minf.201400086

QuBiLS-MIDAS Applications

  1. García-Jacas, C. R.; Martinez-Mayorga, K.; Marrero‐Ponce, Y.; Medina-Franco, J. L. Conformation-dependent QSAR approach for the prediction of inhibitory activity of bromodomain modulators. SAR and QSAR in Environmental Research. 2017, 28 (1), 41-58. DOI: 10.1080/1062936X.2017.1278616