Publicaciones en las que colabora con Sonia Arrasate Gil (17)

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

  2. Machine learning guided prediction of warfarin blood levels for personalized medicine based on clinical longitudinal data from cardiac surgery patients: a prospective observational study

    International Journal of Surgery

  3. NANO.PTML model for read-across prediction of nanosystems in neurosciences. computational model and experimental case of study

    Journal of Nanobiotechnology, Vol. 22, 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

2022

  1. Multi-output chemometrics model for gasoline compounding

    Fuel, Vol. 310

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

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

  3. 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. 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

2018

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

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

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