DIVATI Publications

DIVATI Theory

  1. Marrero-Ponce, Y.; Martínez-Santiago O.; Martínez López Y.; Barigye S. J.; Torrens F. Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application. Journal of Computer-Aided Molecular Design. 2012, 26 (11), 1229-1246. DOI: 10.1007/s10822-012-9591-9
  2. Martínez-Santiago O; Millán-Cabrera R.; Marrero-Ponce Y.; Barigye S. J.; Martínez-López Y.; Torrens F.; Pérez-Giménez F. Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases. Molecular Informatics. 2014, 33 (5), 343-368. DOI: 10.1002/minf.201300173
  3. Martínez-Santiago O; Millán-Cabrera R.; Marrero-Ponce Y.; Barigye S. J.; Le-Thi-Thu H.; Torres F. J.; Zambrano C. H.; Yaber-Goenaga I.; Cruz-Monteagudo M.; Martínez-López Y.; Pérez-Giménez F.; Torrens F. Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative. Current Pharmaceutical Design. 2016, 22 (33), 5095 – 5113. DOI: 10.2174/1381612822666160610114148
  4. Martínez-Santiago O.; Marrero-Ponce, Y.; Vivas-Reyes R.; Orozco-Ugarriza M. E.; Hurtado-Rodríguez E.; Martínez-López Y.; Torres F. J.; Zambrano C. H.; Pham‑The H. Higher-Order and Mixed Discrete Derivatives Like a Novel Graph- Theoretical Invariant for Generating New Molecular Descriptors. Current Topics in Medicinal Chemistry. 2019. DOI: 10.2174/1568026619666190510093651

DIVATI Applications & Interpretation

  1. Martínez-Santiago O.; Marrero-Ponce, Y.; Barigye S. J.; Le-Thi-Thu H.; Torres F. J.; Zambrano C. H.; Muñiz-Olite J. L.; Cruz-Monteagudo M.; Vivas-Reyes R.; Vázquez-Infante L.; Artiles Martínez L. M. Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms. Int. J. Mol. Sci. 2016, 17 (6). DOI: 10.3390/ijms17060812
  2. Martínez-Santiago O.; Marrero-Ponce, Y.; Vivas-Reyes R.; Rivera-Borroto O. M.; Hurtado E.; Treto-Suarez M. A.; Ramos Y.; Vergara-Murillo F.; Orozco-Ugarriza M. E.; Martínez López Y. Exploring the QSAR’s predictive truthfulness of the novel N-tuple discrete derivative indices on benchmark datasets. SAR and QSAR in Environmental Research. 2017, 28 (5), 367-389. DOI: 10.1080/1062936X.2017.1326403