Publicaciones en colaboración con investigadoras/es de Ikerbasque, Fundación Vasca para la Ciencia (26)

2024

  1. Identification of Riluzole derivatives as novel calmodulin inhibitors with neuroprotective activity by a joint synthesis, biosensor, and computational guided strategy

    Biomedicine and Pharmacotherapy, Vol. 174

  2. Implementation of IFPTML Computational Models in Drug Discovery Against Flaviviridae Family

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 6, pp. 1841-1852

  3. 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

  4. On the additive artificial intelligence-based discovery of nanoparticle neurodegenerative disease drug delivery systems

    Beilstein Journal of Nanotechnology, Vol. 15, pp. 535-555

  5. OptiMo-LDLr: An Integrated In Silico Model with Enhanced Predictive Power for LDL Receptor Variants, Unraveling Hot Spot Pathogenic Residues

    Advanced Science, Vol. 11, Núm. 13

  6. Warfarin–A natural anticoagulant: A review of research trends for precision medication

    Phytomedicine, Vol. 128

2022

  1. Multi-output chemometrics model for gasoline compounding

    Fuel, Vol. 310

2021

  1. MLb-LDLr: A Machine Learning Model for Predicting the Pathogenicity of LDLr Missense Variants

    JACC: Basic to Translational Science, Vol. 6, Núm. 11, pp. 815-827

  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

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

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

  2. PTML Model of ChEMBL Compounds Assays for Vitamin Derivatives

    ACS Combinatorial Science, Vol. 22, Núm. 3, pp. 129-141

  3. 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

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

    Biology, Vol. 9, Núm. 8, pp. 1-15

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

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

2019

  1. Big Data Challenges Targeting Proteins in GPCR Signaling Pathways; Combining PTML-ChEMBL Models and [35S]GTPγS Binding Assays

    ACS Chemical Neuroscience, Vol. 10, Núm. 11, pp. 4476-4491

  2. Designing nanoparticle release systems for drug-vitamin cancer co-therapy with multiplicative perturbation-theory machine learning (PTML) models

    Nanoscale, Vol. 11, Núm. 45, pp. 21811-21823

  3. Modeling Antibacterial Activity with Machine Learning and Fusion of Chemical Structure Information with Microorganism Metabolic Networks

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 3, pp. 1109-1120

2018

  1. PTML Combinatorial Model of ChEMBL Compounds Assays for Multiple Types of Cancer

    ACS Combinatorial Science, Vol. 20, Núm. 11, pp. 621-632