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csbj.org
🔗 RoseTTAFold diffusion-guided short peptide design: a case study of binders against Keap1/Nrf2. Computational and Structural Biotechnology Journal, doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#StructuralBiology #PeptideTherapeutics #RoseTTAFold #ProteinEngineering #MolecularDynamics #DrugDesign
RoseTTAFold diffusion-guided short peptide design: a case study of binders against Keap1/Nrf2. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.02.032
October 31, 2025 at 12:35 AM
jppiquem.bsky.social
Ravi d'avoir participé au #podcast: "Les Echos de l'IA" @lesechosfr.bsky.social présenté par Joséphine Boone où j'ai pu discuter des avancées de l'intelligence artificielle pour la découvert de nouveaux médicaments. #AI #compchem #drugdesign #biosky
pod.link/1340227916/e...
October 25, 2025 at 5:05 PM
pwk2024.bsky.social
A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
enaminestore.com/catalog/EN30...
October 17, 2025 at 5:26 PM
biof-great.bsky.social
Using deuterium and neutron crystallography, the Imberty lab just cracked the atomic-level structure of the P. aeruginosa lectin, LecA, binding human sugars! 🧪

This structural insight is vital for designing new drugs. Great work, @anneimb.bsky.social team!

#DrugDesign #glycotime
anneimb.bsky.social Anne Imberty @anneimb.bsky.social · Oct 7
Neutrons are the best ... look at this histidine-galactose contact !! Our new neutron structure of lectin/gal is available as preprint in ChemRXiv chemrxiv.org/engage/chemr.... Thanks to @drmpblakeley.bsky.social @sebvidalchem.bsky.social and all colleagues for very fine collaboration
October 7, 2025 at 6:15 PM
qspainrelief.bsky.social
🎯Feature Alert 🚨
This paper delves into how #BindingKinetics reshape our understanding of #allosteric modulation. When it comes to cooperativity effects, it's all about

👉 WHERE molecules bind
👉 HOW FAST
👉 and in WHICH SEQUENCE

🔗 doi.org/10.1016/j.dr...

#allostery #pharmacology #DrugDesign #GPCRs
October 3, 2025 at 1:22 PM
pwk2024.bsky.social
A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
September 26, 2025 at 2:21 PM
adampecina.bsky.social
Our #CECAM Flagship Workshop brought together leading minds from academia & industry to push the boundaries of #QM, #ML & #MD in #DrugDesign.

Big thanks to @cecamevents.bsky.social @iocbprague.bsky.social @iocbtech.bsky.social & to all participants for the energy & insights!

#compchem #SQM
September 15, 2025 at 6:46 AM
pwk2024.bsky.social
A most excellent molecule with which to conclude the week #SynChem #MedChem #DrugDesign #DrugDiscovery #MotW #chemsky 🧪
new.enaminestore.com/catalog/EN30...
August 23, 2024 at 2:32 PM
pwk2024.bsky.social
I’ll be looking at models for predicting activity and ADME characteristics from a user perspective in the blog this year and I’ll re-post ‘AI-based drug design?’ #DrugDesign #cheminformatics #CADD #MedChem #CompChem fbdd-lit.blogspot.com/2023/07/ill-...
January 8, 2024 at 10:42 AM
denbi.bsky.social
You look for a theoretical introduction into modern approaches of computational #protein and #drugdesign, followed by practical hands-on sessions? Check our #training course "Leipzig Summer #Rosetta Workshop 2025" (Leipzig, 14-18 July) For more information see: www.denbi.de/training-cou...
May 21, 2025 at 8:54 AM
pwk2024.bsky.social
Opportunity for Medicinal #DrugDesign Lead at Isomorphic Labs (London UK) closing: 26-Sep-2025 #MedChem #SynChem #DrugDiscovery #UKChemJobs #ChemJobs #chemsky 🧪
job-boards.greenhouse.io/isomorphicla...
Medicinal Drug Design Lead
London
job-boards.greenhouse.io
September 10, 2025 at 7:02 AM
pwk2024.bsky.social
A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
September 12, 2025 at 1:20 PM
pwk2024.bsky.social
Looks like property-based #DrugDesign will need to wait until al least next year but perhaps J Med Chem will call for a stewards enquiry #NobelPrize2024
doi.org/10.1021/acs....
October 7, 2024 at 12:12 PM
pwk2024.bsky.social
Opportunity in #DrugDesign at Isomorphic Labs (London UK) #MedChem #SynChem #UKChemJobs #ChemJobs #chemsky 🧪
boards.greenhouse.io/isomorphicla...
Drug Design Chemistry Lead, London
London
boards.greenhouse.io
October 16, 2024 at 6:52 AM
pwk2024.bsky.social
In this blog post from last year I ask what it means to claim that a drug has been designed by #AI (re-post) #DrugDesign #DrugDiscovery #MedChem #cheminformatics #ML #chemsky 🧪
fbdd-lit.blogspot.com/2023/07/ill-...
AI-based drug design?
|| >> Next I’ll start this post by stressing that I’m certainly not anti-AI. I actually believe that drug design tools that are being descri...
fbdd-lit.blogspot.com
November 22, 2024 at 7:12 AM
brueckna.bsky.social
Unlock the Hidden Challenge in Drug Design: Conformational Strain

This critical factor affects efficacy, stability, and timelines. I’ve broken it down step-by-step in a carousel.

👉 View it here: https://buff.ly/3W1gyur

#DrugDesign #Innovation #MedicinalChemistry
January 7, 2025 at 1:05 AM
pwk2024.bsky.social
#Fsp3: The Descriptor Formerly Known As I_ALI #cheminformatics #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
doi.org/10.1002/qsar...
Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors
Two quantitative models for the prediction of aqueous solubility of 1293 organic compounds were generated by a Multilinear Regression (MLR) analysis, and a Backpropagation (BPG) neural network. The m....
doi.org
August 6, 2024 at 7:30 AM
groupquintana.bsky.social
Thanks to Kate Huddleston and Kenneth López-Pérez, now you can also use BitBIRCH (www.biorxiv.org/content/10.1...) with other similarity indices, like Sokal-Michener and Russel-Rao. Check their latest implementation: github.com/mqcomplab/bi...

#clustering #drugdesign
Efficient clustering of large molecular libraries
The widespread use of Machine Learning (ML) techniques in chemical applications has come with the pressing need to analyze extremely large molecular libraries. In particular, clustering remains one of...
www.biorxiv.org
February 3, 2025 at 7:58 PM
pwk2024.bsky.social
A most excellent molecule (and chemist) with which to conclude the week #SynChem #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
new.enaminestore.com/catalog/EN30...
April 11, 2025 at 1:34 PM
pwk2024.bsky.social
Eastman et al (JMC 2025 ASAP) Membrane Perturbations and Assay Interferences by #Ivermectin Explain Its In Vitro #SARSCoV2 #Antiviral Activities and Lack of Translatability. #MedChem #DrugDesign #DrugDiscovery #cheminformatics #OpenAccess #chemsky 🧪
doi.org/10.1021/acs....
Membrane Perturbations and Assay Interferences by Ivermectin Explain Its In Vitro SARS-CoV-2 Antiviral Activities and Lack of Translatability
The antiparasitic drug ivermectin was proposed as a repurposed drug for the treatment of SARS-CoV-2 infection based on in vitro studies, but proved ineffective in high-quality clinical trials. When ex...
doi.org
October 6, 2025 at 7:13 AM
pwk2024.bsky.social
A most excellent molecule (and chemist) with which to start the weekend #SynChem #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
new.enaminestore.com/catalog/EN30...
April 26, 2025 at 11:10 AM
latitude77.bsky.social
Self-assembled proteomimetic (SAP) with antibody-like binding from short PNA–peptide conjugates #sap #proteomimetics #antibodies #drugdesign
March 3, 2025 at 9:40 AM
pwk2024.bsky.social
A most excellent molecule (and chemist) with which to conclude the week #SynChem #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
new.enaminestore.com/catalog/EN30...
August 30, 2024 at 1:57 PM
pwk2024.bsky.social
A most excellent molecule (and chemist) with which to conclude the week #SynChem #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
new.enaminestore.com/catalog/EN30...
March 29, 2025 at 11:04 AM
pwk2024.bsky.social
The ring system presents an unusual pharmacophore and this is a most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #FBDD #FBLD #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
August 22, 2025 at 7:20 PM