Antoine (Tony) Lacour
@tonylac77.bsky.social
Computational Chemist, Marie Curie Sklodowska PhD 🎓, Drug Hunter 💊, Creator of the CADD_Vault 💻
Reposted by Antoine (Tony) Lacour
Working in CADD / Cheminformatics / Bioinformatics? Check out the CADD Vault, a free hub for computer-aided drug design resources!
1100+ publications, 950+ repos, 140+ webservers, mostly open-source. Want to be included? Check our contribution page.
drugbud-suite.github.io/CADD_Vault/
#CADD #AI
1100+ publications, 950+ repos, 140+ webservers, mostly open-source. Want to be included? Check our contribution page.
drugbud-suite.github.io/CADD_Vault/
#CADD #AI
CADD Vault
drugbud-suite.github.io
December 23, 2024 at 3:34 PM
Working in CADD / Cheminformatics / Bioinformatics? Check out the CADD Vault, a free hub for computer-aided drug design resources!
1100+ publications, 950+ repos, 140+ webservers, mostly open-source. Want to be included? Check our contribution page.
drugbud-suite.github.io/CADD_Vault/
#CADD #AI
1100+ publications, 950+ repos, 140+ webservers, mostly open-source. Want to be included? Check our contribution page.
drugbud-suite.github.io/CADD_Vault/
#CADD #AI
Working in CADD / Cheminformatics / Bioinformatics? Check out the CADD Vault, a free hub for computer-aided drug design resources!
1100+ publications, 950+ repos, 140+ webservers, mostly open-source. Want to be included? Check our contribution page.
drugbud-suite.github.io/CADD_Vault/
#CADD #AI
1100+ publications, 950+ repos, 140+ webservers, mostly open-source. Want to be included? Check our contribution page.
drugbud-suite.github.io/CADD_Vault/
#CADD #AI
CADD Vault
drugbud-suite.github.io
December 23, 2024 at 3:34 PM
Working in CADD / Cheminformatics / Bioinformatics? Check out the CADD Vault, a free hub for computer-aided drug design resources!
1100+ publications, 950+ repos, 140+ webservers, mostly open-source. Want to be included? Check our contribution page.
drugbud-suite.github.io/CADD_Vault/
#CADD #AI
1100+ publications, 950+ repos, 140+ webservers, mostly open-source. Want to be included? Check our contribution page.
drugbud-suite.github.io/CADD_Vault/
#CADD #AI
Reposted by Antoine (Tony) Lacour
Very interesting work!
Simulate at 600-1000 K and see how long each ligand can hold on. Fast (100 fold faster than FEP) and no requirement for congeneric series as with FEP, while performing similar.
Still only really tested on kinases…Would be fun to give this a spin…
pubs.acs.org/doi/full/10....
Simulate at 600-1000 K and see how long each ligand can hold on. Fast (100 fold faster than FEP) and no requirement for congeneric series as with FEP, while performing similar.
Still only really tested on kinases…Would be fun to give this a spin…
pubs.acs.org/doi/full/10....
ModBind, a Rapid Simulation-Based Predictor of Ligand Binding and Off-Rates
In rational drug discovery, both free energy of binding and the binding half-life (koff) are important factors in determining the efficacy of drugs. Numerous computational methods have been developed ...
pubs.acs.org
December 21, 2024 at 9:58 AM
Very interesting work!
Simulate at 600-1000 K and see how long each ligand can hold on. Fast (100 fold faster than FEP) and no requirement for congeneric series as with FEP, while performing similar.
Still only really tested on kinases…Would be fun to give this a spin…
pubs.acs.org/doi/full/10....
Simulate at 600-1000 K and see how long each ligand can hold on. Fast (100 fold faster than FEP) and no requirement for congeneric series as with FEP, while performing similar.
Still only really tested on kinases…Would be fun to give this a spin…
pubs.acs.org/doi/full/10....
Reposted by Antoine (Tony) Lacour
Open #postdoc position in *Organic/Medicinal Chemistry* for generative #AI in Drug Discovery — join us @tueindhoven.bsky.social 💪🏻
Funded by the European Research Council (ERC).
Deadline: Jan 15, 25
jobs.tue.nl/nl/vacature/...
Repost appreciated!
Funded by the European Research Council (ERC).
Deadline: Jan 15, 25
jobs.tue.nl/nl/vacature/...
Repost appreciated!
Postdoc In Organic/Medicinal Chemistry for generative AI in Drug Discovery
De TU/e is voortdurend op zoek naar wetenschappelijk en niet-wetenschappelijk personeel om haar ambities waar te maken. Kijk hier voor ons actuele vacatureaanbod.
jobs.tue.nl
December 21, 2024 at 11:42 AM
Open #postdoc position in *Organic/Medicinal Chemistry* for generative #AI in Drug Discovery — join us @tueindhoven.bsky.social 💪🏻
Funded by the European Research Council (ERC).
Deadline: Jan 15, 25
jobs.tue.nl/nl/vacature/...
Repost appreciated!
Funded by the European Research Council (ERC).
Deadline: Jan 15, 25
jobs.tue.nl/nl/vacature/...
Repost appreciated!