Publicaciones en colaboración con investigadoras/es de Universidade Do Porto (34)

2021

  1. Synthesis, Pharmacological, and Biological Evaluation of 2-Furoyl-Based MIF-1 Peptidomimetics and the Development of a General-Purpose Model for Allosteric Modulators (ALLOPTML)

    ACS Chemical Neuroscience, Vol. 12, Núm. 1, pp. 203-215

2020

  1. Ptml multi-label algorithms: Models, software, and applications

    Current Topics in Medicinal Chemistry, Vol. 20, Núm. 25, pp. 2326-2337

2019

  1. Complex networks and machine learning: From molecular to social sciences

    Applied Sciences (Switzerland)

  2. Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)

    Chemical Research in Toxicology, Vol. 32, Núm. 4, pp. 566-577

  3. MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 1, pp. 86-97

  4. PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

    Journal of Proteome Research, Vol. 18, Núm. 7, pp. 2735-2746

  5. QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 6, pp. 2538-2544

2018

  1. New experimental and computational tools for drug discovery: Medicinal chemistry, molecular docking, and machine learning - Part-VI

    Current Topics in Medicinal Chemistry

2017

  1. Machine Learning Approach to Predict Enzyme Subclasses

    Multi-Scale Approaches in Drug Discovery: From Empirical Knowledge to In silico Experiments and Back (Elsevier Inc.), pp. 37-53

2014

  1. Chemoinformatics in metabolomics, from molecular mechanics, dynamics, and docking to complex metabolic networks, part 2

    Current Drug Metabolism

  2. Chemoinformatics in metabolomics, modeling chemical reactivity and admet processes part 1

    Current Drug Metabolism

  3. Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

    Environment International, Vol. 73, pp. 288-294

  4. Computational tool for risk assessment of nanomaterials: Novel QSTR-perturbation model for simultaneous prediction of ecotoxicity and cytotoxicity of uncoated and coated nanoparticles under multiple experimental conditions

    Environmental Science and Technology, Vol. 48, Núm. 24, pp. 14686-14694

  5. Computer-aided nanotoxicology: Assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach

    Nanoscale, Vol. 6, Núm. 18, pp. 10623-10630

  6. Matrix trace operators: From spectral moments of molecular graphs and complex networks to perturbations in synthetic reactions, micelle nanoparticles, and drug ADME processes

    Current Drug Metabolism, Vol. 15, Núm. 4, pp. 470-488

  7. QSPR and Flow Cytometry Analysis (QSPR-FCA): Review and New Findings on Parallel Study of Multiple Interactions of Chemical Compounds with Immune Cellular and Molecular Targets

    Current Drug Metabolism, Vol. 15, Núm. 4, pp. 414-428

2013

  1. Model for high-throughput screening of multitarget drugs in chemical neurosciences: Synthesis, assay, and theoretic study of rasagiline carbamates

    ACS Chemical Neuroscience, Vol. 4, Núm. 10, pp. 1393-1403

  2. Patents of bio-active compounds based on computer-aided drug discovery techniques

    Frontiers in Bioscience - Elite, Vol. 5 E, Núm. 2, pp. 399-407

  3. 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

  4. TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases

    Bioorganic and Medicinal Chemistry, Vol. 21, Núm. 7, pp. 1870-1879