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Results: 11

MaryIsabel Villacís, Laura Torrent, Mònica Iglesias, Emili Besalú, Laura Borgese, Stefania Federici, Eva Marguí
Influence of aged and non-aged environmentally relevant microplastics on zinc removal from aqueous media by Daphnia magna
Anal Bioanal Chem, 2026, [], ASAP-
DOI: 10.1007/s00216-026-06592-1
OpenAccess: Link
Keywords: Chemoinformatics, Mathematical Chemistry

Emili Besalú
Improving the SSIR Method: Implementation of an Exhaustive Multilevel Scan for Categorical Variables
IJMS, 2026, 27, 1972-
DOI: 10.3390/ijms27041972
OpenAccess: Link
Keywords: Chemoinformatics, Computational chemistry, Mathematical Chemistry, Method development, Predictive Chemistry

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

Raquel Parrondo-Pizarro, Jessica Lanini, Raquel Rodríguez-Pérez
Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts
J. Chem. Inf. Model., 2026, 66, 923-935
DOI: 10.1021/acs.jcim.5c02381
OpenAccess: Link
Keywords: Chemoinformatics, Machine learning

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