Publicaciones en colaboración con investigadores/as de Universidad Central de Las Villas (24)

2023

  1. A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds

    Current Topics in Medicinal Chemistry, Vol. 23, Núm. 1, pp. 3-16

2022

  1. Computational discovery of novel anthelmintic natural compounds from Agave Brittoniana trel. Spp. Brachypus

    Bionatura, Vol. 7, Núm. 4

  2. Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment

    SAR and QSAR in Environmental Research, Vol. 33, Núm. 1, pp. 49-61

2018

  1. Computational identification of chemical compounds with potential activity against leishmania amazonensis using nonlinear machine learning techniques

    Current Topics in Medicinal Chemistry, Vol. 18, Núm. 27, pp. 2347-2354

2017

  1. 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, Vol. 9, Núm. 1

2016

  1. Generalized molecular descriptors derived from event-based discrete derivative

    Current Pharmaceutical Design, Vol. 22, Núm. 33, pp. 5095-5113

2015

  1. Extending graph (discrete) derivative descriptors to N-tuple atom-relations

    Match, Vol. 73, Núm. 2, pp. 397-420

  2. IMMAN: free software for information theory-based chemometric analysis

    Molecular Diversity, Vol. 19, Núm. 2, pp. 305-319

  3. In silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach

    Journal of the Brazilian Chemical Society, Vol. 26, Núm. 6, pp. 1218-1226

  4. QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents

    SAR and QSAR in Environmental Research, Vol. 26, Núm. 11, pp. 943-958

  5. Structural and physicochemical interpretation of GT-STAF information theory-based indices

    Bulletin of the Chemical Society of Japan, Vol. 88, Núm. 1, pp. 97-109

2014

  1. Analysis of proteasome inhibition prediction using atom-based quadratic indices enhanced by machine learning classification techniques

    Letters in Drug Design and Discovery, Vol. 11, Núm. 6, pp. 705-711

  2. Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones

    Bioorganic and Medicinal Chemistry, Vol. 22, Núm. 5, pp. 1568-1585

  3. 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, Vol. 33, Núm. 5, pp. 343-368

  4. Trends in information theory-based chemical structure codification

    Molecular Diversity, Vol. 18, Núm. 3, pp. 673-686

2013

  1. QSPR/QSAR studies of 2-furylethylenes using bond-level quadratic indices and comparison with other computational approaches

    Journal of the Mexican Chemical Society, Vol. 57, Núm. 1, pp. 61-68

  2. Shannon's, mutual, conditional and joint entropy information indices: Generalization of global indices defined from local vertex invariants

    Current Computer-Aided Drug Design, Vol. 9, Núm. 2, pp. 164-183

2011

  1. Bond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds

    International Journal of Quantum Chemistry, Vol. 111, Núm. 1, pp. 8-34

  2. Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support

    European Journal of Medicinal Chemistry, Vol. 46, Núm. 8, pp. 3324-3330

2010

  1. Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules

    Molecular Diversity, Vol. 14, Núm. 4, pp. 731-753