The geopolitics of chemical space: an interactive platform to explore each country’s contribution—and its international collaborations—in shaping chemical space (countrywise-chemical-space.com/CS-Explorer-...). Paper: doi.org/10.1162/QSS....
#economy #chemistry #geopolitics #chemicalspace
Honored to participate in the hybrid #CAiSMD workshop in Cameron, Germany today.
Grateful to the organizers and attendees for the insightful discussions on potential collaborations in #ChemicalSpace. A special thank you to Prof. Fidele Ntie-Kang for the warm welcome!
#Chemoinformatics #Toxicology
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.
👉pubs.rsc.org/en/content/articlehtml/2...
🎊The Front Cover Art for our recent paper: A View on Molecular Complexity from the GDB Chemical Space
@yebuehler.bsky.social and Jean-Louis Reymond is now out @JCIM!
👉 tinyurl.com/yc4ufsfw
@acs.org @pubs.acs.org @unibe.ch @DCBPunibern
#MyACSCover #chemicalspace #drugdiscovery #molecules
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.
🚀 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
The number of potential small molecules in #ChemicalSpace corresponds to the number of atoms in the observable universe. 🤯
But the real challenge isn’t just the scale — it’s the complexity. Molecules are graphs, not strings, making it impractical, if not impossible, to simply enumerate them all.
🎊Our paper "A View on Molecular Complexity from the GDB Chemical Space" by @yebuehler.bsky.social and Jean-Louis Reymond, is now published @JCIM_JCTC!
Dive into the full article 👉https://tinyurl.com/dda4ck92
@pubs.acs.org @unibe.ch @DCBPunibern
#cheminformatics #molecular #chemicalspace
From foundational datasets like QM9, QM7-X, ANI, Aquamarine, and GEOM (among others) to the recently published #QCML and now #TheOpenMolecules2025! The exploration of the #ChemicalSpace through #QuantumMechanical properties has progressed remarkably over the past five years. 😀
#sustainableML
Workshop | San Diego | Apr 15
Discover the Trillion-Sized Chemical Space with BioSolveIT & eMolecules (@emolecules.bsky.social)
Hands-on sessions with the eXplore Space and more, followed by a happy hour for netowrking 🥂🤝.
🔗 Register using the link below
#DrugDiscovery #CADD #ChemicalSpace
SAVE THE DATE! Chemical Compound Space Conference May 21-24 2024 in Heidelberg! Amazing speakers, posters, and science! Registration will open soon! More info here: ccsc2024.github.io #chemicalspace #machinelearning
"EDA of Molecular datasets" workshop by @fersaldivar11 @difacquim #RIIAA2022 Summer School #RDkit #chemicalspace #biopython
