Publicaciones en colaboración con investigadores/as de Universidade de Santiago de Compostela (42)

2020

  1. Discovery of novel immunopharmacological ligands targeting the IL-17 inflammatory pathway

    International Immunopharmacology, Vol. 89

2019

  1. Perturbation Theory Machine Learning Modeling of Immunotoxicity for Drugs Targeting Inflammatory Cytokines and Study of the Antimicrobial G1 Using Cytometric Bead Arrays

    Chemical Research in Toxicology, Vol. 32, Núm. 9, pp. 1811-1823

2018

  1. Perturbation Theory/Machine Learning Model of ChEMBL Data for Dopamine Targets: Docking, Synthesis, and Assay of New l -Prolyl- l -leucyl-glycinamide Peptidomimetics

    ACS Chemical Neuroscience, Vol. 9, Núm. 11, pp. 2572-2587

2016

  1. Erratum: "accurate intermolecular ground-state potential-energy surfaces of the HCCH-He, Ne, and Ar van der Waals complexes" (Journal of Chemical Physics (2005) 123 (014309)

    Journal of Chemical Physics

2015

  1. Bio-AIMS collection of chemoinformatics web tools based on molecular graph information and Artificial Intelligence Models

    Combinatorial Chemistry and High Throughput Screening, Vol. 18, Núm. 8, pp. 735-750

2014

  1. ANN multiscale model of Anti-HIV drugs activity vs AIDS prevalence in the US at county level based on information indices of molecular graphs and social networks

    Journal of Chemical Information and Modeling, Vol. 54, Núm. 3, pp. 744-755

  2. LECTINPred: Web server that uses complex networks of protein structure for prediction of lectins with potential use as cancer biomarkers or in parasite vaccine design

    Molecular Informatics, Vol. 33, Núm. 4, pp. 276-285

  3. Modeling complex metabolic reactions, ecological systems, and financial and legal networks with MIANN models based on Markov-Wiener node descriptors

    Journal of Chemical Information and Modeling, Vol. 54, Núm. 1, pp. 16-29

2013

  1. He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

    Journal of Physical Chemistry A, Vol. 117, Núm. 18, pp. 3835-3843

  2. MIANN models in medicinal, Physical and Organic Chemistry

    Current Topics in Medicinal Chemistry, Vol. 13, Núm. 5, pp. 619-641

  3. Markov-Randić indices for QSPR re-evaluation of metabolic, parasite-host, fasciolosis spreading, brain cortex and legal-social complex networks

    Current Bioinformatics, Vol. 8, Núm. 4, pp. 401-415

  4. S2SNET: A tool for transforming characters and numeric sequences into star network topological indices in chemoinformatics, bioinformatics, biomedical, and social-legal sciences

    Current Bioinformatics, Vol. 8, Núm. 4, pp. 429-437

  5. The Rücker-Markov invariants of complex Bio-Systems: Applications in Parasitology and Neuroinformatics

    BioSystems, Vol. 111, Núm. 3, pp. 199-207

2012

  1. From QSAR models of drugs to complex networks: State-of-art review and introduction of new markov-spectral moments indices

    Current Topics in Medicinal Chemistry, Vol. 12, Núm. 8, pp. 927-960

  2. LIBP-Pred: Web server for lipid binding proteins using structural network parameters; PDB mining of human cancer biomarkers and drug targets in parasites and bacteria

    Molecular BioSystems, Vol. 8, Núm. 3, pp. 851-862

  3. Naïve Bayes QSDR classification based on spiral-graph Shannon entropies for protein biomarkers in human colon cancer

    Molecular BioSystems, Vol. 8, Núm. 6, pp. 1716-1722

  4. New Markov-Shannon Entropy models to assess connectivity quality in complex networks: From molecular to cellular pathway, Parasite-Host, Neural, Industry, and Legal-Social networks

    Journal of Theoretical Biology, Vol. 293, pp. 174-188

  5. QSAR, Complex Networks, Principal Components and Partial Order Analysis of Drug Cardiotoxicity with Proteome Mass-Spectra Topological Indices

    RECENT TRENDS ON QSAR IN THE PHARMACEUTICAL PERCEPTIONS (BENTHAM SCIENCE PUBL), pp. 3-50

  6. QSAR, complex networks, principal components and partial order analysis of drug cardiotoxicity with proteome mass-spectra topological indices

    Recent Trends on QSAR in the Pharmaeutical Perceptions (Bentham Science Publishers Ltd.), pp. 3-50

2011

  1. Definition of markov-harary invariants and review of classic topological indices and databases in biology, parasitology, technology, and social-legal networks

    Current Bioinformatics, Vol. 6, Núm. 1, pp. 94-121