José L. Medina-Franco
@jose-difacquim.bsky.social
Full Professor at the National Autonomous University of Mexico. Computer-aided bioactive compound discovery and development. https://www.difacquim.com/
Pinned
Milestones in cheminformatics - Journal of Cheminformatics
jcheminf.biomedcentral.com
Sharing the special collection Milestones in Cheminformatics published in the Journal of Cheminformatics.
jcheminf.biomedcentral.com/articles/10.....
jcheminf.biomedcentral.com/articles/10.....
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
👉
www.sciencedirect.com/special-issu...
#AI #OpenScience #Chemoinformatics
February 15, 2026 at 3:16 PM
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
👉
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
#PhDDefense #NewPhD
February 1, 2026 at 2:33 PM
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
#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
👉https://pubs.rsc.org/en/content/articlehtml/2026/sc/d5sc04465k
January 18, 2026 at 6:44 PM
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
👉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/...
December 24, 2025 at 4:07 AM
Happy to join the Advisory Board of Drug Discovery Today www.elsevier.com/locate/issn/...
Reposted by José L. Medina-Franco
📢 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
This method offers a new alternative for discovering bioactive molecules.
🔗https://doi.org/10.3389/fddsv.2025.1724392
@frontiersin.bsky.social
December 10, 2025 at 3:16 PM
📢 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
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
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
December 19, 2025 at 8:56 PM
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
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
#chemoinformatics #ComputationalChemistry
December 13, 2025 at 9:30 PM
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
#chemoinformatics #ComputationalChemistry
Reposted by José L. Medina-Franco
🚀 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
🔗 rdcu.be/eSSNv
Thanks to @jose-difacquim.bsky.social for his invaluable support!
@springernature.com
December 3, 2025 at 5:27 PM
🚀 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
🔗 rdcu.be/eSSNv
Thanks to @jose-difacquim.bsky.social for his invaluable support!
@springernature.com
Reposted by José L. Medina-Franco
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
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
November 25, 2025 at 7:44 PM
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
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
November 30, 2025 at 12:29 AM
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.
November 25, 2025 at 12:23 AM
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.
November 6, 2025 at 9:45 PM
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...
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...
October 18, 2025 at 5:38 PM
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...
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/...
pubs.acs.org
September 18, 2025 at 8:10 PM
Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...
Reposted by José L. Medina-Franco
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
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
September 13, 2025 at 5:34 PM
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
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...
www.tandfonline.com
September 15, 2025 at 1:42 PM
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.
www.frontiersin.org/journals/dru...
Kudos to @edgarlopez2.bsky.social and colleagues.
September 1, 2025 at 7:34 PM
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.
www.frontiersin.org/journals/dru...
Kudos to @edgarlopez2.bsky.social and colleagues.
Reposted by José L. Medina-Franco
✨ Thanks to @jose-difacquim.bsky.social for the great support!! 🚀
August 25, 2025 at 9:20 PM
✨ Thanks to @jose-difacquim.bsky.social for the great support!! 🚀
Reposted by José L. Medina-Franco
🚀 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
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
August 25, 2025 at 9:17 PM
🚀 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
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
August 13, 2025 at 1:55 AM
Thrilled to be appointed Associate Editor for the @springernature.com Journal of Computer-Aided Molecular Design. link.springer.com/journal/10822
Reposted by José L. Medina-Franco
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....
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
August 6, 2025 at 9:22 PM
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....
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/...
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
August 3, 2025 at 12:16 AM
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/...
Reposted by José L. Medina-Franco
Very excited about this!
We are inviting applications for a 3-year ARISE2 Postdoctoral Fellowship with the team. Read more on our blog at: chembl.blogspot.com/2025/07/invi...
Invite to apply for ARISE2 Postdoctoral Fellowship
The Chemical Biology Services team invites applications for a 3-year ARISE2 Postdoctoral Fellowship – a unique postdoctoral opportunity th...
chembl.blogspot.com
July 15, 2025 at 1:30 AM
Very excited about this!
Reposted by José L. Medina-Franco
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!
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!
August 1, 2025 at 8:30 PM
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!
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/...
Latin American Natural Product Database (LANaPDB): An Update | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...
Latin American Natural Product Database (LANaPDB): An Update
Natural product (NP) databases are crucial tools in computer-aided drug design (CADD). Over the past decade, there has been a worldwide effort to assemble information regarding natural products (NPs) ...
pubs.acs.org
July 25, 2025 at 2:24 AM
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/...
Latin American Natural Product Database (LANaPDB): An Update | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...