Publicaciones en colaboración con investigadoras/es de Ikerbasque, Fundación Vasca para la Ciencia (11)

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. 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

2021

  1. 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

2020

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

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

2019

  1. 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. Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies

    Journal of Chemical Information and Modeling, Vol. 58, Núm. 7, pp. 1384-1396

2016

  1. Chiral Brønsted Acid-Catalyzed Enantioselective α-Amidoalkylation Reactions: A Joint Experimental and Predictive Study

    ChemistryOpen, Vol. 5, Núm. 6, pp. 540-549

  2. Perturbation theory model of reactivity and enantioselectivity of palladium-catalyzed Heck-Heck cascade reactions

    RSC Advances, Vol. 6, Núm. 45, pp. 38602-38610

2014

  1. 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

2013

  1. General theory for multiple input-output perturbations in complex molecular systems. 1. linear QSPR electronegativity models in physical, organic, and medicinal chemistry

    Current Topics in Medicinal Chemistry, Vol. 13, Núm. 14, pp. 1713-1741

  2. MIANN models in medicinal, Physical and Organic Chemistry

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