Aromatic π-Stacking Stabilizes an α-Helical SARS-CoV-2 MPER Peptide that Mimics the Post-Fusion Spike and Enables Potent Antiviral Activity | ChemRxiv Membrane fusion between SARS-CoV-2 and host cells is mediated by the spike protein and involves the membrane-proximal external region (MPER), a tryptophan-rich sequence implicated in viral entry. Here, we investigated the feasibility of MPER-derived ...

Excited to share a new preprint from our group @chemunicologne.bsky.social @unicologne.bsky.social!

chemrxiv.org/doi/full/10....

Big thanks to our collaborators at University of Florence!

#NMR #StructuralBiology #AntiviralResearch #Peptides #SARSCoV2 #DrugDesign #Biophysics #Collaboration

AI-Predicting Compound Affinity. We Aren't There Yet.

The #ItP view on #ML binding affinity prediction #DrugDesign #MedChem #CompChem #cheminformatics #AI #chemsky 🧪

“Unfortunately, we don’t spend much time on Easy Mode in the wonder drug factories”

www.science.org/content/blog...

PROTACs improve selectivity for targeted proteins
www.scienceopen.com/hosted-docum...
#PROTAC #ProteinSelectivity #TargetedDegradation #DrugDesign #ChemicalBiology

PROTAC degraders recruiting MDM2
www.scienceopen.com/hosted-docum...
#PROTAC #MDM2 #E3Ligase #TargetedDegradation #DrugDesign

Design, Synthesis, and Characterization of Prodrugs of Sulfonamide TLR4 Signaling Inhibitor TAK-242 (Resatorvid) We have previously reported two prodrug designs for the delivery of the potent TLR4 inhibitor TAK-242. Our initial design was used to covalently link TAK-242 to pancreatic islets using a linker to afford sustained delivery of the active drug after transplant. Those drug-eluting islets provided local inhibition of TLR4-linked inflammation and improved islet graft survival. Here, we describe a third family of TAK-242 prodrugs featuring two rate modulating sites, a self-immolative aniline-stabilized methylene spacer bonded directly to the sulfonamide nitrogen, an alcohol tether for bioconjugation, and a β-eliminative aryl-sulfone “trigger”. These prodrugs rapidly release TAK-242 after activation by β-elimination and a rapid subsequent 1,2-elimination, cleanly releasing the drug without detectable intermediates. This manuscript reports the preparation and characterization of a series of methylene-linked TAK-242 prodrugs, evaluating the impact of various modifications on drug release kinetics.

Design, Synthesis, and Characterization of Prodrugs of Sulfonamide TLR4 Signaling Inhibitor TAK-242 (Resatorvid) pubs.acs.org/doi/10.1021/... @pubs.acs.org

#MedicinalChemistry #DrugDesign #ProdrugStrategy #InflammationResearch #Immunology #Pharmacokinetics #Therapeutics #DrugDevelopment

The latest issue of @theinnovation.bsky.social features an article that reviews how novel pan-EGFR inhibitors can be designed to target all atypical EGFR mutations comprehensively.
doi.org/10.1016/j.xi...
#NSCLC #egfrinhibitor #drugdesign

A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
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Amazon | Recent Computational Techniques in De Novo Drug Design (Bio-IT and AI) | Parikesit, Arli Aditya, Ansori, Arif Nur Muhammad | Theory of Computing Amazon配送商品ならRecent Computational Techniques in De Novo Drug Design (Bio-IT and AI)が通常配送無料。更にAmazonならポイント還元本が多数。Parikesit, Arli Aditya, Ansori, Arif Nur Muhammad作品ほか、お急ぎ便対象商品は当日お届けも可能。

Preorder of our edited book "Recent Computational Techniques in De Novo Drug Design (Bio-IT and AI)" 😊😉

www.amazon.co.jp/Recent-Compu...

#DrugDesign #biotechnology #pharmacy #biomedicine

A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
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#AIBreakthroughs
🤖 Agentic AI: Models act with native computer skills.
📚 Context Windows: Instant access to vast data stores.
💊 Drug Design: AI predicts protein folds, cuts costs.
#AIBreakthroughs #AgenticAI #ContextWindows #DrugDesign
View in Timelines

A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
enaminestore.com/catalog/EN30...

Original post on fediscience.org

The Coordinated Action “Diagnostic, Therapeutic and Vaccine Viral Targets” of #ANRS MIE is organising a #webinar on #AI for molecular discovery. This webinar will explore how AI and #computational #modelling are advancing #drugdesign and protein research.
Speakers will present approaches for […]

A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
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A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
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A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
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I explained to the students how #compchem and #DrugDesign play a crucial role in developing new treatments—and how even waste products from nature can become tomorrow's medicines. Their enthusiasm reminded me why science communication and outreach are so important.

4/n

#research #drugdesign

Fat or flat? The impact of dipole moment vectors on non-covalent interactions between aromatic tags and macromolecules (Holub, Jílková, Lemke, Cianni et al.)–‪@inorgchemfront.rsc.org: doi.org/10.1039/D5QI...

#iic_rez @iocbprague.bsky.social @ucsdpharmacy.bsky.social

Secured my second UMW grant for research on Pt(II) complexes in oncology. I employ DFT/MD simulations and chemical synthesis to map structural descriptors, aiming to deliver a robust predictive framework for streamlined drug discovery. 🏆💊
#MedicinalChemistry #DrugDesign #CompChem #Oncology #DFT

📢 𝐂𝐚𝐥𝐥 𝐟𝐨𝐫 𝐏𝐚𝐩𝐞𝐫𝐬: 𝐂𝐮𝐫𝐫𝐞𝐧𝐭 𝐏𝐡𝐚𝐫𝐦𝐚𝐜𝐞𝐮𝐭𝐢𝐜𝐚𝐥 𝐃𝐞𝐬𝐢𝐠𝐧 💊

Submit your reviews and original research in drug design, medicinal chemistry, and pharmacology.

📊 Impact Factor: 2.8 | CiteScore: 5.9

🔗 Submit: https://bit.ly/4t8OYdA

#Pharma #DrugDesign #MedicinalChemistry #Pharmacology #SciSky

A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...

Senior Principal Scientist, CADD At Johnson & Johnson, we believe health is everything. Our strength in healthcare innovation empowers us to build a world where complex diseases are prevented, treated, and cured, where treatments...

Opportunity in computer-aided #DrugDesign at Johnson & Johnson (Toledo Spain) ref: R-054911 #CADD #CompChem #cheminformatics #EUChemJobs #ChemJobs #chemsky 🧪
www.careers.jnj.com/en/jobs/r-05...

🔬 Excited about structure-based drug design?
Join us at the 38th Molecular Modelling Workshop in Erlangen (10.03.2026) and get hands-on with ProteinsPlus!
🧬 For more information see: www.denbi.de/training-cou...
#MolecularModelling #Bioinformatics #ProteinsPlus #DrugDesign

Available for Pre-order now....

𝐌𝐚𝐜𝐡𝐢𝐧𝐞 𝐋𝐞𝐚𝐫𝐧𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐞𝐞𝐩 𝐋𝐞𝐚𝐫𝐧𝐢𝐧𝐠 𝐢𝐧 𝐃𝐫𝐮𝐠 𝐃𝐞𝐬𝐢𝐠𝐧

Kunal Roy, Arkaprava Banerjee

𝐑𝐨𝐲𝐚𝐥 𝐒𝐨𝐜𝐢𝐞𝐭𝐲 𝐨𝐟 𝐂𝐡𝐞𝐦𝐢𝐬𝐭𝐫𝐲 (2026)

www.amazon.it/Machine-Lear...

#MachineLearning #DeepLearning #Modeling #DrugDesign #Pharmaceuticals #Cheminformatics

A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪

⭐️ Registration and Abstract submission is open for the "3rd BioExcel Conference on Advances in Biomolecular Simulations"

🗓️ 27 - 30 September 2026
📍 Brno, Czechia
ℹ️ More info: bioexcel.eu/hzr0

#molecularsimulation #moleculardynamics #AI #compchem #drugdesign #molecule #computing #conference

A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...

A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
enaminestore.com/catalog/EN30...

A most excellent molecule with which to conclude the week and mark the New Year #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
enaminestore.com/catalog/EN30...

One molecule tweak = safer brain drugs! 🤯🧪 KYNA analogs preserve motor control while modulating glutamate! 🧠✨
@mdpiopenaccess.bsky.social #Neuroscience #DrugDesign #Kynurenine #Schizophrenia #Parkinsons
Explore now 👉 doi.org/10.3390/cell...

Check it out!!! #compbio #drugdesign #AI4Science