Publicacions en què col·labora amb María Esther Lete Exposito (15)

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

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. 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. 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. 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

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

2010

  1. QSRR construction of an Enantioselectivity Complex Networks for chirality inversion reactions

    Topological Indices for Medicinal Chemistry, Biology, Parasitology, Neurological and Social Networks (Transworld Research Network), pp. 53-68