Publications by authors named "Gerard Pujadas"

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PDB-CAT: A user-friendly tool to classify and analyze PDB protein-ligand complexes.
Ariadna Llop-Peiró, Said Trujillo-De León, Gerard Pujadas, Santiago Garcia-Vallvé, Aleix Gimeno

Protein Sci· December 2025

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SARS-CoV-2 main protease (M-pro) mutational profiling: An insight into mutation coldspots.
Pol Garcia-Segura, Ariadna Llop-Peiró, Nil Novau-Ferré, Júlia Mestres-Truyol, Bryan Saldivar-Espinoza, Gerard Pujadas

Comput Biol Med· January 2025

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Are protein-ligand docking programs good enough to predict experimental poses of noncovalent ligands bound to the SARS-CoV-2 main protease?
Ariadna Llop-Peiró, Guillem Macip, Santiago Garcia-Vallvé, Gerard Pujadas

Drug Discov Today· October 2024

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Ligand- and Structure-Based Virtual Screening Identifies New Inhibitors of the Interaction of the SARS-CoV-2 Spike Protein with the ACE2 Host Receptor.
Timoteo Delgado-Maldonado, Alonzo González-González, Adriana Moreno-Rodríguez, Virgilio Bocanegra-García, Ana Verónica Martinez-Vazquez, Gerard Pujadas

Pharmaceutics· May 2024

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Challenges in distinguishing functional proteins from polyproteins in databases: implications for drug discovery.
Ariadna Llop-Peiró, Gerard Pujadas, Santiago Garcia-Vallvé

Brief Bioinform· January 2024

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Identification of -Acyl Hydrazones as New Non-Zinc-Binding MMP-13 Inhibitors by Structure-Based Virtual Screening Studies and Chemical Optimization.
Doretta Cuffaro, Aleix Gimeno, Bianca Laura Bernardoni, Riccardo Di Leo, Gerard Pujadas

Int J Mol Sci· July 2023

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Drug Potency Prediction of SARS-CoV-2 Main Protease Inhibitors Based on a Graph Generative Model.
Sarah Fadlallah, Carme Julià, Santiago García-Vallvé, Gerard Pujadas, Francesc Serratosa

Int J Mol Sci· May 2023

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The Mutational Landscape of SARS-CoV-2.
Bryan Saldivar-Espinoza, Pol Garcia-Segura, Nil Novau-Ferré, Guillem Macip, Ruben Martínez, Gerard Pujadas

Int J Mol Sci· May 2023

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Recent advances in the development of methyltransferase (MTase) inhibitors against (re)emerging arboviruses diseases dengue and Zika.
Timoteo Delgado-Maldonado, Antonio Moreno-Herrera, Gerard Pujadas, Lenci K Vázquez-Jiménez, Alonzo González-González

Eur J Med Chem· April 2023

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Could nucleocapsid be a next-generation COVID-19 vaccine candidate?
Bryan Saldivar-Espinoza, Guillem Macip, Gerard Pujadas, Santiago Garcia-Vallve

Int J Infect Dis· December 2022

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Prediction of Recurrent Mutations in SARS-CoV-2 Using Artificial Neural Networks.
Bryan Saldivar-Espinoza, Guillem Macip, Pol Garcia-Segura, Júlia Mestres-Truyol, Pere Puigbò, Gerard Pujadas

Int J Mol Sci· November 2022

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Haste makes waste: A critical review of docking-based virtual screening in drug repurposing for SARS-CoV-2 main protease (M-pro) inhibition.
Guillem Macip, Pol Garcia-Segura, Júlia Mestres-Truyol, Bryan Saldivar-Espinoza, María José Ojeda-Montes, Gerard Pujadas

Med Res Rev· March 2022

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A Review of the Current Landscape of SARS-CoV-2 Main Protease Inhibitors: Have We Hit the Bullseye Yet?
Guillem Macip, Pol Garcia-Segura, Júlia Mestres-Truyol, Bryan Saldivar-Espinoza, Gerard Pujadas

Int J Mol Sci· December 2021

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Identification of Broad-Spectrum MMP Inhibitors by Virtual Screening.
Aleix Gimeno, Doretta Cuffaro, Elisa Nuti, María José Ojeda-Montes, Raúl Beltrán-Debón, Gerard Pujadas

Molecules· July 2021

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Anti-Inflammatory and Immunomodulatory Effects of the Natural Compound -Orsellinaldehyde on LPS-Challenged Murine Primary Glial Cells. Roles of NF-κβ and MAPK.
Sarah Tomas-Hernandez, Jordi Blanco, Santiago Garcia-Vallvé, Gerard Pujadas, María José Ojeda-Montes

Pharmaceutics· May 2021

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Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition.
Aleix Gimeno, Júlia Mestres-Truyol, María José Ojeda-Montes, Guillem Macip, Bryan Saldivar-Espinoza, Gerard Pujadas

Int J Mol Sci· May 2020

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Understanding the variability of the S1' pocket to improve matrix metalloproteinase inhibitor selectivity profiles.
Aleix Gimeno, Raúl Beltrán-Debón, Miquel Mulero, Gerard Pujadas, Santiago Garcia-Vallvé

Drug Discov Today· January 2020

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Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors.
María J Ojeda-Montes, Àngela Casanova-Martí, Aleix Gimeno, Sarah Tomás-Hernández, Adrià Cereto-Massagué, Gerard Pujadas

Future Med Chem· June 2019

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The Light and Dark Sides of Virtual Screening: What Is There to Know?
Aleix Gimeno, María José Ojeda-Montes, Sarah Tomás-Hernández, Adrià Cereto-Massagué, Raúl Beltrán-Debón, Gerard Pujadas

Int J Mol Sci· March 2019

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Anti-inflammatory and Proapoptotic Properties of the Natural Compound o-Orsellinaldehyde.
Sarah Tomas-Hernandez, Santiago Garcia-Vallvé, Gerard Pujadas, Cristina Valls, María José Ojeda-Montes

J Agric Food Chem· October 2018

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Activity and selectivity cliffs for DPP-IV inhibitors: Lessons we can learn from SAR studies and their application to virtual screening.
María José Ojeda-Montes, Aleix Gimeno, Sarah Tomas-Hernández, Adrià Cereto-Massagué, Raúl Beltrán-Debón, Gerard Pujadas

Med Res Rev· September 2018

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Combined Ligand- and Receptor-Based Virtual Screening Methodology to Identify Structurally Diverse Protein Tyrosine Phosphatase 1B Inhibitors.
Aleix Gimeno, Andrea Ardid-Ruiz, María José Ojeda-Montes, Sarah Tomás-Hernández, Adrià Cereto-Massagué, Gerard Pujadas

ChemMedChem· September 2018

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Resveratrol Potently Counteracts Quercetin Starvation-Induced Autophagy and Sensitizes HepG2 Cancer Cells to Apoptosis.
Sarah Tomas-Hernández, Jordi Blanco, Cristina Rojas, Joel Roca-Martínez, María José Ojeda-Montes, Gerard Pujadas

Mol Nutr Food Res· March 2018

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Ephedrine as a lead compound for the development of new DPP-IV inhibitors.
María José Ojeda-Montes, Andrea Ardid-Ruiz, Sarah Tomás-Hernández, Aleix Gimeno, Adrià Cereto-Massagué, Gerard Pujadas

Future Med Chem· December 2017

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Peroxisome Proliferator-Activated Receptor γ (PPARγ) and Ligand Choreography: Newcomers Take the Stage.
Santiago Garcia-Vallvé, Laura Guasch, Sarah Tomas-Hernández, Josep Maria del Bas, Vincent Ollendorff, Gerard Pujadas

J Med Chem· July 2015

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