Publicaciones en colaboración con investigadoras/es de Universidade da Coruña (12)

2024

  1. 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

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

2021

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

    Bioorganic Chemistry, Vol. 109

  2. 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

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

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

  2. 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

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

    Biology, Vol. 9, Núm. 8, pp. 1-15

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

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

2016

  1. Data analysis in chemistry and bio-medical sciences

    International Journal of Molecular Sciences

2013

  1. MIANN models in medicinal, Physical and Organic Chemistry

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

2011

  1. Markov Entropy Centrality: Chemical, Biological, Crime, and Legislative Networks

    TOWARDS AN INFORMATION THEORY OF COMPLEX NETWORKS: STATISTICAL METHODS AND APPLICATIONS (BIRKHAUSER BOSTON), pp. 199-258