Publicaciones en colaboración con investigadoras/es de Universidade da Coruña (77)

2024

  1. From molecular mechanisms of prostate cancer to translational applications: based on multi-omics fusion analysis and intelligent medicine

    Health Information Science and Systems, Vol. 12, Núm. 1

  2. MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products

    Journal of Cheminformatics, Vol. 16, Núm. 1

2023

  1. Structural and physico-chemical characterization of hybrid materials based on globular quinuclidinium cation derivatives and tetrachloridocobaltate(ii) anions

    CrystEngComm, Vol. 26, Núm. 4, pp. 439-451

2022

  1. Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2-Acylpyrrole Derivatives

    Journal of chemical information and modeling, Vol. 62, Núm. 16, pp. 3928-3940

  2. Tailoring the physical properties of hybrid magnetic quinuclidine-based plastic compounds via weak interactions

    CrystEngComm, Vol. 25, Núm. 4, pp. 579-592

2021

  1. ((R)-(-)-3-Hydroxyquinuclidium)[FeCl4]; A plastic hybrid compound with chirality, ferroelectricity and long range magnetic ordering

    Journal of Materials Chemistry C, Vol. 9, Núm. 13, pp. 4453-4465

  2. Ifptml mapping of drug graphs with protein and chromosome structural networks vs. Pre‐clinical assay information for discovery of antimalarial compounds

    International Journal of Molecular Sciences, Vol. 22, Núm. 23

  3. Molecular docking, SAR analysis and biophysical approaches in the study of the antibacterial activity of ceramides isolated from Cissus incisa

    Bioorganic Chemistry, Vol. 109

  4. Palladium-mediated synthesis and biological evaluation of C-10b substituted Dihydropyrrolo[1,2-b]isoquinolines as antileishmanial agents

    European Journal of Medicinal Chemistry, Vol. 220

  5. Prediction of anti-glioblastoma drug-decorated nanoparticle delivery systems using molecular descriptors and machine learning

    International Journal of Molecular Sciences, Vol. 22, Núm. 21

2020

  1. A multi-objective approach for anti-osteosarcoma cancer agents discovery through drug repurposing

    Pharmaceuticals, Vol. 13, Núm. 11, pp. 1-16

  2. Gene prioritization through consensus strategy, enrichment methodologies analysis, and networking for osteosarcoma pathogenesis

    International Journal of Molecular Sciences, Vol. 21, Núm. 3

  3. MCDcalc: Markov chain molecular descriptors calculator for medicinal chemistry

    Current Topics in Medicinal Chemistry, Vol. 20, Núm. 4, pp. 305-317

  4. Net-net autoML selection of artificial neural network topology for brain connectome prediction

    Applied Sciences (Switzerland), Vol. 10, Núm. 4

  5. OncoOmics approaches to reveal essential genes in breast cancer: a panoramic view from pathogenesis to precision medicine

    Scientific Reports, Vol. 10, Núm. 1

  6. Perturbation-theory machine learning (PTML) multilabel model of the CheMBL dataset of preclinical assays for antisarcoma compounds

    ACS Omega, Vol. 5, Núm. 42, pp. 27211-27220

  7. Prediction of antimalarial drug-decorated nanoparticle delivery systems with random forest models

    Biology, Vol. 9, Núm. 8, pp. 1-15

  8. Prediction of breast cancer proteins involved in immunotherapy, metastasis, and RNA-binding using molecular descriptors and artificial neural networks

    Scientific Reports, Vol. 10, Núm. 1

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

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

  10. Temperature evolution of (quinuclidinium)[FeCl4]: A plastic/polar magnetic hybrid compound with a giant dielectric constant

    Journal of Materials Chemistry C, Vol. 8, Núm. 33, pp. 11389-11398