#DrugDesign
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bioexcelcoe.bsky.social
Save the dates!

The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:

🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0

Registration opens: 19 January 2026

#moleculardynamics #freeenergy #drugdesign #ai #conference
November 10, 2025 at 3:21 PM
pwk2024.bsky.social
Opportunity in molecular design at GSK (Upper Providence PA USA) ref: 430145 #CADD #cheminformatics #CompChem #DrugDesign #DrugDiscovery #ChemJobs #chemsky 🧪
jobs.gsk.com/en-gb/jobs/4...
Scientific Leader, Molecular Design in Collegeville, Pennsylvania | GSK Careers
GSK Careers is hiring a Scientific Leader, Molecular Design in Collegeville, Pennsylvania. Review all of the job details and apply today!
jobs.gsk.com
November 10, 2025 at 6:57 AM
pwk2024.bsky.social
A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
November 7, 2025 at 4:04 PM
iocbprague.bsky.social
#research #drugdesign

Nickel-Catalyzed Efficient, Regioselective One-Pot Synthesis of 1-Methyleneindenes via Tandem C–C Bond Formation: Computational Mechanistic Insights and Docking Studies
(Ahamed, Lo et al.) – @chemistryeurope.bsky.social: doi.org/10.1002/asia...

#JUFET @iocbprague.bsky.social
November 3, 2025 at 3:15 PM
csbj.org
🔗 MM-DRPNet: A multimodal dynamic radial partitioning network for enhanced protein–ligand binding affinity prediction. Computational and Structural Biotechnology Journal, doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#StructuralBiology #ProteinLigandInteraction #DrugDesign #ComputationalChemistry
MM-DRPNet: A multimodal dynamic radial partitioning network for enhanced protein–ligand binding affinity prediction. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.11.050
November 3, 2025 at 2:00 AM
pwk2024.bsky.social
A most excellent molecule to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #chemsky 🧪
enaminestore.com/catalog/EN30...
October 31, 2025 at 4:01 PM
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
beilstein-institut.bsky.social
Discover the secrets of #cyclopropane and get the key insights needed to design the next generation of high-performance #pharmaceuticals 💊. 
👉 https://www.beilstein-journals.org/bjoc/articles/21/137?B=y
#polarity #DrugDesign #fluorination #MedicinalChemistry #BJOC 💎🔓
@uflabr.bsky.social
October 29, 2025 at 2:02 PM
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 #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
October 24, 2025 at 2:26 PM
pwk2024.bsky.social
Ghidini, Serra & Cavalli (2025) On Free Energy Calculations in #DrugDiscovery | Acc Chem Res 58:3137-3145 DOI: 10.1021/acs.accounts.5c00465 #CADD #DrugDesign #CompChem #cheminformatics #OpenAccess #chemsky 🧪
doi.org/10.1021/acs....
On Free Energy Calculations in Drug Discovery
ConspectusThis Account discusses recent progress and challenges in binding free energy computations, focusing on two classes of enhanced sampling techniques: alchemical transformations and path-based ...
doi.org
October 24, 2025 at 6:20 AM
jppiquem.bsky.social
#compchem New group preprint: "From Water Networks to Binding Affinities: Resolving Solvation Dynamics for Accurate Protein-Ligand Predictions"

👉Check it out: www.biorxiv.org/content/10.1...
Great work by M. Blazhynska.
#compbio #drugdesign
October 22, 2025 at 5:27 AM
ccdc.cam.ac.uk
Senior medicinal chemist group leader, Gilles Ouvry of NRG Therapeutics, uses the CSD and CCDC software as a source of inspiration for #DrugDesign.💡

Learn more about how to search, visualize, and analyse known small molecules 👉 www.ccdc.cam.ac.uk/solutions/by-use-case/search-known-small-molecules/
Promotional graphic with quote in a box with large quotation marks.
October 21, 2025 at 1:59 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
pwk2024.bsky.social
A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
October 10, 2025 at 2:55 PM
getnews-me.bsky.social
The MCCE framework, merging a frozen closed‑source LLM with a trainable model, was submitted on 6 Oct 2025 and achieves state‑of‑the‑art Pareto quality in drug‑design benchmarks. https://getnews.me/mcce-framework-boosts-multi-objective-drug-design-with-hybrid-llms/ #drugdesign #ml
MCCE framework boosts multi-objective drug design with hybrid LLMs
October 9, 2025 at 10:44 PM
biof-great.bsky.social
The key to cancer's sugar shield (O-GalNAc glycosylation) is the enzyme GalE! 🎯 Ben Schuman's lab just unveiled powerful new GlaE inhibitors of using a new fragment screening + structure-based design approach, opening new paths for oncology therapeutics! #ChemicalBiology #DrugDesign #glycotime 🧪
October 7, 2025 at 6:18 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
getnews-me.bsky.social
AReUReDi, an algorithm for biomolecule design, uses Tchebycheff scalarization and annealed Metropolis‑Hastings to generate Pareto‑optimal peptide and SMILES candidates. Reported 30 Sep 2025. https://getnews.me/areuredi-multi-objective-biomolecule-design-via-discrete-flows/ #biomolecule #drugdesign
AReUReDi: Multi‑Objective Biomolecule Design via Discrete Flows
October 6, 2025 at 4:28 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 conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
October 3, 2025 at 2:06 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
qspainrelief.bsky.social
🚀 Time-dependent #ligand-receptor #BindingKinetics and functionality in a #heterodimeric receptor model by Ortiz et al. (2024): Predicting how 2 drugs bind to a receptor complex over time - with implications for combination-therapies and #DrugDesign💊

🔗 doi.org/10.1016/j.bc...

#Pharmacology #GPCRs
October 3, 2025 at 12:29 PM
bcmfromthelabs.bsky.social
The @jinwanglab.bsky.social Lab, H Lin et al developed a new analytical tool to optimize the potency and selectivity of drugs. #drugDesign @natcomms.nature.com @bcmhouston.bsky.social #GENbio www.genengnews.com/topics/drug-...
Baking up Big Data: Proteome Scale Drug Profiles Enabled by COOKIE-Pro
COOKIE-Pro precisely measures both the binding strength and reaction speed of drugs against thousands of potential targets simultaneously.
www.genengnews.com
October 1, 2025 at 2:25 PM
pwk2024.bsky.social
Lin et al (2025) COOKIE-Pro: #covalent #inhibitor binding #kinetics profiling on the proteome scale. Nat Commun 16 8373 #DrugDesign #DrugDiscovery #ChemBiol #MedChem #cheminformatics #OpenAccess #chemsky 🧪
doi.org/10.1038/s414...
COOKIE-Pro: covalent inhibitor binding kinetics profiling on the proteome scale - Nature Communications
A significant challenge in modern drug development is the comprehensive profiling of covalent inhibitors. Here, the authors develop COOKIE-Pro, an unbiased method for quantifying the binding kinetics of irreversible covalent inhibitors on a proteome-wide scale.
doi.org
October 1, 2025 at 6:55 AM