Browsing by Author "Mestres i López, Jordi"

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  • A new Ligand-Based approach to virtual screening, and prolifing or large chemical libraries
    Gregori Puigjané, Elisabet (Universitat Pompeu Fabra, 2011-04-12)
    La representació de les molècules per mitjà de descriptors moleculars és la base de moltes de les eines computacionals pel disseny de fàrmacs. Aquests mètodes computacionals es basen en l'abstracció de l'estructura química ...
  • Androgenic activation, impairment of the monoaminergic system and altered behavior in zebrafish larvae exposed to environmental concentrations of fenitrothion
    Faria, Melissa; Prats, Eva; Rosas Ramírez, Jonathan Ricardo; Bellot, Marina; Bedrossiantz, Juliette; Pagano, Maria; Valls, Arnau; Gómez Canela, Cristian; Porta, Josep M.; Mestres i López, Jordi; Garcia Reyero, Natalia; Faggio, Caterina; Gómez Oliván, Leobardo Manuel; Raldua, Demetrio (Elsevier, 2021)
    Fenitrothion is an organophosphorus insecticide usually found in aquatic ecosystems at concentrations in the range of low ng/L. In this manuscript we show that 24 h exposure to environmental concentrations of fenitrothion, ...
  • Automatic filtering and substantiation of drug safety signals
    Bauer-Mehren, Anna; van Mulligen, Erik M.; Avillach, Paul; Carrascosa Baena, María Carmen, 1972-; García Serna, Ricard; Piñero González, Janet, 1977-; Singh, Barat; Lopes, Pedro; Oliveira, José Luis; Diallo, Gayo; Ahlberg Helgee, Ernst; Boyer, Scott; Mestres i López, Jordi; Sanz, Ferran; Kors, Jan A.; Furlong, Laura I., 1971- (Public Library of Science (PLoS), 2012)
    Drug safety issues pose serious health threats to the population and constitute a major cause of mortality worldwide. Due to the prominent implications to both public health and the pharmaceutical industry, it is of great ...
  • Biochemoinformatics: integrative computational tools at the interface between chemistry and biology
    García Serna, Ricard (Universitat Pompeu Fabra, 2011-04-12)
    The work on this thesis has focused on the development of integrated databases and visualization tools for three related areas of biomedical sciences involved in the drug discovery process. An annotated chemical library ...
  • Biological substantiation of antipsychotic-associated pneumonia: Systematic literature review and computational analyses
    Sultana, Janet; Calabro, Marco; Garcia-Serna, Ricard; Ferrajolo, Carmen; Crisafulli, Concetta; Mestres i López, Jordi; Trifirò, Gianluca (Public Library of Science (PLoS), 2017)
    INTRODUCTION: Antipsychotic (AP) safety has been widely investigated. However, mechanisms underlying AP-associated pneumonia are not well-defined. AIM: The aim of this study was to investigate the known mechanisms of ...
  • A chemocentric approach to the identification of cancer targets
    Flachner, Beáta; Lorincz, Zsolt; Carotti, Angelo; Nicolotti, Orazio; Kuchipudi, Praveena; Kuchipudi, Praveena; Remez Vinogradov, Nikita, 1985-; Sanz, Ferran; Tóvári, József; Szabo, Miklós J; Bertók, Béla; Cseh, Sándor; Mestres i López, Jordi; Dormán, György (Public Library of Science (PLoS), 2012)
    A novel chemocentric approach to identifying cancer-relevant targets is introduced. Starting with a large chemical collection, the strategy uses the list of small molecule hits arising from a differential cytotoxicity ...
  • Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds
    Bajorath, Jürgen; Chávez-Hernández, Ana L.; Duran-Frigola, Miquel, 1985-; Fernández-de Gortari, Eli; Gasteiger, Johann; López-López, Edgar; Maggiora, Gerald M.; Medina-Franco, José L.; Méndez-Lucio, Oscar; Mestres i López, Jordi; Miranda-Quintana, Ramón Alain; Oprea, Tudor I.; Plisson, Fabien; Prieto-Martínez, Fernando D.; Rodríguez-Pérez, Raquel; Rondón-Villarreal, Paola; Saldívar-Gonzalez, Fernanda I.; Sánchez-Cruz, Norberto; Valli, Marilia (Springer, 2022)
    We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City, June 15-17, 2022. Fifteen lectures were presented during a virtual public event with speakers from industry, ...
  • Chemoisosterism and its impact on drug polypharmacology
    Jalencas i Giménez, Xavier (Universitat Pompeu Fabra, 2013-10-03)
    In medicinal chemistry, two chemical fragments are considered bioisosteric if they bind to the same protein environment. Accordingly, looking at the same players from an opposite perspective, two protein environments can ...
  • Closing the gap between therapeutic use and mode of action in remedial herbs
    Olivés Farrés, Joaquim, 1987-; Mestres i López, Jordi (Frontiers, 2019)
    The ancient tradition of taking parts of a plant or preparing plant extracts for treating certain discomforts and maladies has long been lacking a scientific rationale to support its preparation and still widespread use ...
  • Comparison of zebrafish larvae and hiPSC cardiomyocytes for predicting drug-induced cardiotoxicity in humans
    Dyballa, Sylvia, 1982-; Miñana, Rafael; Rubio-Brotons, Maria; Cornet Bartolomé, Carles, 1991-; Pederzani, Tiziana; Escaramís, Geòrgia; Garcia-Serna, Ricard; Mestres i López, Jordi; Terriente, Javier (Oxford University Press, 2019)
    Cardiovascular drug toxicity is responsible for 17% of drug withdrawals in clinical phases, half of post-marketed drug withdrawals and remains an important adverse effect of several marketed drugs. Early assessment of ...
  • Congenericity of claimed compounds in patent applications
    Falaguera Mata, Maria José, 1994-; Mestres i López, Jordi (MDPI, 2021)
    A method is presented to analyze quantitatively the degree of congenericity of claimed compounds in patent applications. The approach successfully differentiates patents exemplified with highly congeneric compounds of a ...
  • Cross-pharmacology analysis of G protein-coupled receptors
    Briansó, Ferran; Carrascosa Baena, María Carmen, 1972-; Oprea, Tudor I.; Mestres i López, Jordi (Bentham Science Publishers, 2011)
    The degree of applicability of chemogenomic approaches to protein families depends on the accuracy and completeness of pharmacological data and the corresponding level of pharmacological similarity observed among their ...
  • Drug design at biological systems level
    Remez Vinogradov, Nikita (Universitat Pompeu Fabra, 2016-10-31)
    The explosion of reductionist approaches at the end of the XXth century allowed for fast and high-throughput data collection in pharmaceutical industry, but did not deliver the expected gain in drug discovery performance. ...
  • Drug-induced acute myocardial infarction: identifying 'prime suspects' from electronic healthcare records-based surveillance system
    Coloma, Preciosa M.; Furlong, Laura I., 1971-; Bauer-Mehren, Anna; Sanz, Ferran; Mestres i López, Jordi; Sturkenboom, Miriam (Public Library of Science (PLoS), 2013)
    Background: Drug-related adverse events remain an important cause of morbidity and mortality and impose huge burden on healthcare costs. Routinely collected electronic healthcare data give a good snapshot of how drugs are ...
  • Dual Inhibitors of PARPs and ROCKs
    Antolín Hernández, Albert, 1984-; Mestres i López, Jordi (American Chemical Society (ACS), 2018)
    Recent network and system biology analyses suggest that most complex diseases are regulated by robust and highly interconnected pathways that could be better modulated by small molecules binding to multiple biological ...
  • Endogenous metabolites in drug discovery : from plants to humans
    Olivés Farrés, Joaquim (Universitat Pompeu Fabra, 2018-06-06)
    L'habilitat de petites molècules per interaccionar amb múltiples proteines no és exclusiva dels fàrmacs, sino de la majoria de compostos, incloent els metabòlits endogens dels organismes, desde les plants fins els humans. ...
  • Environmental levels of carbaryl impair zebrafish larvae behaviour: The potential role of ADRA2B and HTR2B
    Faria, Melissa; Bellot, Marina; Bedrossiantz, Juliette; Rosas Ramírez, Jonathan Ricardo; Prats, Eva; Garcia Reyero, Natalia; Gómez Canela, Cristian; Mestres i López, Jordi; Rovira, Xavier; Barata, Carlos; Gómez Oliván, Leobardo Manuel; Llebaria, Amadeu; Raldua, Demetrio (Elsevier, 2022)
    The insecticide carbaryl is commonly found in indirectly exposed freshwater ecosystems at low concentrations considered safe for fish communities. In this study, we showed that after only 24 h of exposure to environmental ...
  • Fragment-based virtual screening identifies a first-in-class preclinical drug candidate for Huntington's disease
    Galyan, Simon Marius; Ewald, Collin Y.; Jalencas i Giménez, Xavier, 1981-; Masrani, Shyam; Meral, Selin; Mestres i López, Jordi (Nature Research, 2022)
    Currently, there are no therapies available to modify the disease progression of Huntington's disease (HD). Recent clinical trial failures of antisense oligonucleotide candidates in HD have demonstrated the need for new ...
  • Gathering and exploring scientific knowledge in pharmacovigilance
    Lopes, Pedro; Nunes, Tiago; Campos, David; Furlong, Laura I., 1971-; Bauer-Mehren, Anna; Sanz, Ferran; Carrascosa Baena, María Carmen, 1972-; Mestres i López, Jordi; Kors, Jan A.; Singh, Barat; van Mulligen, Erik M.; van der Lei, Johan; Diallo, Gayo; Avillach, Paul; Ahlberg Helgee, Ernst; Boyer, Scott; Díaz, Carlos; Oliveira, José Luis (Public Library of Science (PLoS), 2013)
    Pharmacovigilance plays a key role in the healthcare domain through the assessment, monitoring and discovery of interactions amongst drugs and their effects in the human organism. However, technological advances in this ...
  • Identification of a tool compound to study the mechanisms of functional selectivity between D-2 and D-3 dopamine receptors
    Reyes-Resina, Irene; Samadi, Abdelouahid; Navarro, Gemma; Saadeh, Haythem A.; Khasawneh, Mohammad A.; Mestres i López, Jordi; Marco-Contelles, José; Franco, Rafael (American Chemical Society (ACS), 2018)
    The search for synthetic selective compounds for G-protein-coupled receptors has provided a myriad of molecules with high selectivity and therapeutic potential. In some cases, however, selectivity is difficult to obtain. ...

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