Registration is open for the Strasbourg Summer School in Chemoinformatics 2026. 👉 infochim.chimie.unistra.fr/-strasbourg-...

New Grand Challenge article revisiting the progress and future challenges of computer-aided drug design, including chemical space exploration, methodology integration, open science, and education in the AI era. www.frontiersin.org/journals/dru... #DrugDiscovery #Chemoinformatics #CADD #AIinScience

🧬 Sharing an #openacces review that highlights how chemoinformatics, molecular modeling, structural bioinformatics, and machine learning are accelerating the design of protein degraders. 👉 doi.org/10.1016/j.dr... #PROTAC #DrugDiscovery #Chemoinformatics #ComputationalChemistry

The Issue “Good Practices in AI: Democratization of Open Science” is out. Honored to serve as Guest Editor and work with outstanding colleagues @filipmiljkovic.bsky.social @rociomer.bsky.social @wpwalters.bsky.social 👉 www.sciencedirect.com/special-issu... #AI #OpenScience #Chemoinformatics

Huge congratulations to @edgarlopez2.bsky.social garlopez2.bsky.social on earning his PhD and delivering a brilliant defense! It was an honor to co-supervise his work with Dr. Carlos Cerda (CINVESTAV). Wishing him great success in his postdoc at Uppsala University 🎓✨ #PhDDefense #NewPhD

Sharing our @chemicalscience.rsc.org review on how #chemoinformatics and bioinformatics are reshaping the #peptide #chemicalspace. Kudos @delafuentelab.bsky.social @edgarlopez2.bsky.social Massyel, Jean-Paul. 👉https://pubs.rsc.org/en/content/articlehtml/2026/sc/d5sc04465k

Happy to join the Advisory Board of Drug Discovery Today www.elsevier.com/locate/issn/...

📢 New article — We construct Network-based Chemical Spaces and applied them to identify novel compounds with anti-S. aureus activity. This method offers a new alternative for discovering bioactive molecules. 🔗https://doi.org/10.3389/fddsv.2025.1724392 @frontiersin.bsky.social

New open tools for #metallodrugs ! Sharing work of @edgarlopez2.bsky.social, introducing MetAP DB, the first open-access database of FDA-approved metal-based drugs, and Metal-FP fingerprints. rdcu.be/eSSNv #Chemoinformatics #drugdiscovery

Heartfelt congratulations to Dr. Alberto Marbán González for the thoughtful planning and dedicated work in developing #focusedlibraries #antibacterial drug discovery targeting S. aureus. Read the details #openaccesss👉 onlinelibrary.wiley.com/share/TU8WW3... #chemoinformatics #ComputationalChemistry

🚀 Paper alert! We present MetAPDB, the 1st open database of approved metal-based drugs, and MetalFP, a new fingerprint family to better represent metal-based compounds for AI and chemoinformatics. 🔗 rdcu.be/eSSNv Thanks to @jose-difacquim.bsky.social for his invaluable support! @springernature.com

I share our work introducing Structure–Property Associations (SPA) — a concept with strong potential in #MedChem and #DrugDesign. Link: doi.org/10.1002/cmdc... Huge thanks to my mentors @jose-difacquim.bsky.social and Karina, who first envisioned this paradigm shift. @chemistryeurope.bsky.social

Together with @edgarlopez2.bsky.social, Karina Martinez and J. Israel, we share the concept Structure–Property Associations (SPA) : Breaking Paradigms for Linking Chemical Structures and Biological Properties in Drug Discovery - ChemMedChem chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/...

Amidst the breathtaking autumn of Nara, I feel deeply honored, grateful, and happy for the invitation to present part of our work at DIFACQUIM, UNAM, during the 9th Autumn School of Chemoinformatics, organized by Prof. Kimito Funatsu.

Happy to participate at the at the I Symposium on Drug Discovery and Development organized by Universidad del Desarrollo in Santiago de Chile. Very pleased to know in person Alan Talevi from Argentina and listed to his talk.

Thank you very much Dr. Emanuele Carosati for organizing and putting together such a great event. I’m truly grateful for the warm hospitality. It was both an honor and a pleasure to be part of the event on behalf of the DIFACQUIM research group. www.linkedin.com/pulse/naviga...

Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...

Alert of new paper ⚠️🚨 A First-in-Class Discovery: Covalent and ROS-Activated Microtubule Polymerization Inhibitors for a New Era of Selective Anticancer Drugs 💊🥳👉✨ doi.org/10.1111/cbdd... #CovalentDrugs #DrugDesign @wiley.com @jose-difacquim.bsky.social

Exploiting PubChem and other public databases for virtual screening in 2025: what are the latest trends? www.tandfonline.com/doi/full/10....

Re-sharing a holistic perspective of #chemicalspace of bioactive compounds with applications in #medicinalchemistry, #agrochemistry, #sensorychemistry (odor and flavor), #foodscience, and #naturalproducts www.frontiersin.org/journals/dru... Kudos to ‪@edgarlopez2.bsky.social‬ and colleagues.

✨ Thanks to @jose-difacquim.bsky.social for the great support!! 🚀

🚀 New publication! “On the Biologically Relevant Chemical Space” BioReCS: A subset of the chemical universe—shaped by active, inactive, and even toxic molecules. 👉 Read more: www.frontiersin.org/journals/dru... #DrugDiscovery #ChemicalSpace #MedChem #AI #Chemoinformatics

Thrilled to be appointed Associate Editor for the @springernature.com Journal of Computer-Aided Molecular Design. link.springer.com/journal/10822

Is the chemical space diversifying or just growing?👀👉✨ To answer this question, I invite you to read our latest work! Thanks to @groupquintana.bsky.social and @jose-difacquim.bsky.social for the great collaboration!! #JCIM doi.org/10.1021/acs....

Sharing the synthesis of 20 new amine-type cyclopentanepyridinone derivatives as HIV-1 NNRTIs. Lead compound 9 showed potent anti-HIV activity and low cytotoxicity, with docking and MD studies suggest strong RT binding. #HIVresearch #DrugDiscovery @pubs.acs.org pubs.acs.org/doi/10.1021/...

Very excited about this!

I feel truly blessed and deeply honored to have been selected as a "Nobel Alumni" at the Lindau Nobel Laureate Meeting 2025 (#LINO25). I am also excited to have had the opportunity to present my research during the "Open Next Generation Science" sessions—it has been an extraordinary experience!

Sharing an #openaccess #compound #database of #naturalproducts: @pubs.acs.org Latin American Natural Product Database (LANaPDB): An Update | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...

Sharing the special collection Milestones in Cheminformatics published in the Journal of Cheminformatics. jcheminf.biomedcentral.com/articles/10.....