Publications

More filters

Results: 28

Salvatore Crisafulli, Francesco Ciccimarra, Fabio Scapini, Luca L’Abbate, EmmanueleA. Jannini, MariaCristina De Martino, Elisa Giannetta, Jordi Mestres, Marco Tuccori, Gianluca Trifirò
Sexual Dysfunctions Associated with Proton Pump Inhibitors: Insights from VigiBase, the World Health Organization Pharmacovigilance Database
Drug Saf, 2026, 49, 435-447
DOI: 10.1007/s40264-025-01626-6
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Drug safety, Pharmacovigilance, Safety signal detection, Translational research

Joan Cabot-March, Xavier Jalencas, Jordi Mestres
SAFR: Enabling Fragment-Based Drug Discovery with a Synthetic Binding Pose Data Set
J. Chem. Inf. Model., 2026, 66, 4848-4862
DOI: 10.1021/acs.jcim.6c00217
OpenAccess: Link
Keywords: Chemoinformatics, Ligand design, Machine learning, Method development, Predictive Chemistry

Diana Montes‐Grajales, Luca Menestrina, Ricard Garcia‐Serna, Jordi Mestres
ChemBang: Expanding the Chemical Space Around Small Molecules
Molecular Informatics, 2026, 45, ASAP-
DOI: 10.1002/minf.70036
OpenAccess: Link
Keywords: Chemoinformatics, Ligand design, Machine learning, Predictive Chemistry, Reaction mechanisms

Raquel Parrondo-Pizarro, Luca Menestrina, Ricard Garcia-Serna, Adrià Fernández-Torras, Jordi Mestres
Enhancing molecular property prediction through data integration and consistency assessment
J Cheminform, 2025, 17, ASAP-
DOI: 10.1186/s13321-025-01103-3
OpenAccess: Link
Keywords: Chemoinformatics, Machine learning

Ziaurrehman Tanoli, Adrià Fernández-Torras, UmutOnur Özcan, Aleksandr Kushnir, KristenMichelle Nader, Yojana Gadiya, Laura Fiorenza, Aleksandr Ianevski, Markus Vähä-Koskela, Mitro Miihkinen, Umair Seemab, Henri Leinonen, Brinton Seashore-Ludlow, Marianna Tampere, Adelinn Kalman, Flavio Ballante, Emilio Benfenati, Gary Saunders, Swapnil Potdar, Ismael Gómez García, Ricard García-Serna, Carmine Talarico, AndreaRosario Beccari, Wesley Schaal, Andrea Polo, Susan Costantini, Enrico Cabri, Marc Jacobs, Jani Saarela, Alfredo Budillon, Ola Spjuth, Päivi Östling, Henri Xhaard, Jordi Quintana, Jordi Mestres, Philip Gribbon, AntonE. Ussi, DonaldC. Lo, Martin de Kort, Krister Wennerberg, Maddalena Fratelli, Jordi Carreras-Puigvert, Tero Aittokallio
Computational drug repurposing: approaches, evaluation of in silico resources and case studies
Nat Rev Drug Discov, 2025, 24, 521-542
DOI: 10.1038/s41573-025-01164-x
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Chemoinformatics, Drug repurposing, Drug safety, Translational research

Nikola Panajotovikj, Adrià Fernández-Torras, Jordi Mestres
Drug safety in healthy aging
npj Aging, 2025, 11, ASAP-
DOI: 10.1038/s41514-025-00220-5
OpenAccess: Link
Keywords: Chemoinformatics, Drug safety, Pharmacovigilance, Safety signal detection, Translational research

Luca Menestrina, Raquel Parrondo-Pizarro, Ismael Gómez, Ricard Garcia-Serna, Scott Boyer, Jordi Mestres
Refined ADME Profiles for ATC Drug Classes
Pharmaceutics, 2025, 17, 308-
DOI: 10.3390/pharmaceutics17030308
OpenAccess: Link
Keywords: Chemoinformatics, Machine learning, Translational research

Maria Martinez-Sevillano, Maria J. Falaguera, Jordi Mestres
CIPSI: An open chemical intellectual property service for medicinal chemists
Molecular Informatics, 2023, 43, e202300221
DOI: 10.1002/minf.202300221
OpenAccess: Link
Keywords: Chemoinformatics, Computational chemistry, Ligand design, Method development, Molecular similarity

Diana Montes-Grajales, Ricard Garcia-Serna, Jordi Mestres
Impact of the COVID-19 pandemic on the spontaneous reporting and signal detection of adverse drug events
Sci Rep, 2023, 13, 18817
DOI: 10.1038/s41598-023-46275-w
OpenAccess: Link
Keywords: Chemoinformatics, Drug safety, Method development, Pharmacovigilance, Safety signal detection

Montserrat Cases, Miquel Duran, Jordi Mestres, Nazario Martín, Miquel Solà
Mechanism of the Addition Reaction of Alkyl Azides to [60]Fullerene and the Subsequent N
J. Org. Chem., 2001, 66, 433-442
DOI: 10.1021/jo0010431