Great news from @FrontDrugDDS | www.frontiersin.org/journals/dru...

📚 Invitación a la la mesa redonda Publishing in English: Challenges and Realities from the Perspective of Journal Editors. 🗓️ 15 de junio | 11:40 AM (Ciudad de Mexico) #AcademicWriting #ScientificPublishing #Research

Delighted to share our new open-access perspective: “The (r)evolution of chemical space and molecular modeling: a time-resolved perspective.” link.springer.com/article/10.1... We explore how chemical space and molecular modeling have co-evolved from their origins to the era of big data and AI.

The (r)evolution of chemical space and molecular modeling: a time-resolved perspective - Journal of Computer-Aided Molecular Design

The number and types of chemical compounds are expanding at an unprecedented rate. To model existing chemicals and aid in the design of novel chemical structures, appropriate computational approaches,...

link.springer.com

I invite you to read our latest work where we automated a tool for building constellation plots... an essential tool in Chemoinformatics. 🥳☝️ doi.org/10.1002/minf... Many thanks to Daniel Ramírez and @jose-difacquim.bsky.social for the great teamwork! @wiley.com

"On the pursuit of the true impact of our actions in science" doi.org/10.3389/frma... A reflection on how scientific success is often measured through metrics and productivity, while purpose, values, and human experience may be overlooked. #ScientificImpact #OpenScience

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/...

Structure–Property Associations: Breaking Paradigms for Linking Chemical Structures and Biological Properties in Drug Discovery

The figure contrasts traditional structure–activity relationships, which assume direct links between chemical structures and biological activity, with structure–property associations (SPAs), which ca....

chemistry-europe.onlinelibrary.wiley.com

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....

Exploiting PubChem and other public databases for virtual screening in 2025: what are the latest trends?

Cheminformatics has become a cornerstone of modern drug discovery, offering the ability to efficiently manage and analyze large volumes of chemical and biological data. Publicly available databases...

tandfonline.com

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....

Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space

It is well-known that the number of compounds (both synthesized and theoretical ones) is rapidly increasing. Hence, it would be obvious to affirm that the chemical space is expanding. However, is the ...

doi.org

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/...

Design, Synthesis, and Biological Activity of Amine-Type Cyclopentanepyridinone Derivatives as HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) targeting human immunodeficiency virus (HIV) frequently exhibit suboptimal pharmacological properties and are often compromised by drug-resista...

pubs.acs.org