#drugdesign — Public Fediverse posts

#AI #DrugDesign

Bioinformatics Scientist - Fully Remote
micro1

Bioinformatics scientists (MSc or PhD) needed for fully remote contract work (up to $120/hour!). Ideally looking for experience in medicinal chemistry

See the full job description on jobRxiv: https://jobrxiv.org/job/micro1-27778-bioinformatics-scientist/

#bioinformatics #computationalbiology #drugdesign #medicinalchemistry #structureactivityrelationships #ScienceJobs...
https://jobrxiv.org/job/micro1-27778-bioinformatics-scientist/?fsp_sid=14248

Ah, the Isomorphic Labs Drug Design Engine, where buzzwords frolic in a field of unfulfilled promises 🌸! They've apparently "unlocked" the future of medicine using mind-reading computers 🧙‍♂️🔮, but can't even unlock the mystery of writing a coherent sentence. Spoiler alert: it's just #AlphaFold with a fancy hat. 🎩
https://www.isomorphiclabs.com/articles/the-isomorphic-labs-drug-design-engine-unlocks-a-new-frontier #IsomorphicLabs #DrugDesign #FutureOfMedicine #TechBuzzwords #HackerNews #ngated

The Isomorphic Labs Drug Design Engine unlocks a new frontier beyond AlphaFold

https://www.isomorphiclabs.com/articles/the-isomorphic-labs-drug-design-engine-unlocks-a-new-frontier

Comments: https://news.ycombinator.com/item?id=48953406

#HackerNews #IsomorphicLabs #DrugDesign #AlphaFold #Innovation #Biotechnology #Research

I would take this jab, ngl

no serious side effects and of course company values went _way_ up like _bigly_

https://www.morningstar.com/news/dow-jones/202606243000/absci-reports-data-from-trial-for-hair-loss-treatment-prices-100-million-stock-offering

#ai #absci #drugdesign #abs201 #pharma #medicine #science

🎉 Behold, the grand #revelation that molecules need to "actually work" in drug design! 🤯 After weeks of pestering friends with basic questions, our brave guide is ready to enlighten us all with his newfound wisdom. 🤦‍♂️ Apparently, machine learning might just be the solution to everything... who knew? 🧠💥
https://magnusross.github.io/posts/protein-lead-optimisation-1/ #drugdesign #machinelearning #scienceinnovation #healthtech #HackerNews #ngated

New paper published in Communications Chemistry with the
Qubit Pharmaceuticals team led by N. Ansari: "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations"(#Openaccess). #compchem #drugdesign
F. Aviat, J. Hénin L. Lagardère.
https://www.nature.com/articles/s42004-026-02022-6

⚛️ Can we design drugs that stabilize biomolecular interactions instead of blocking them?

🔗 In Silico Analysis of Potential Stabilizer Binding Sites at Protein–RNA Interfaces. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0016

📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj

#StructuralBiology #DrugDiscovery #ComputationalBiology #RNA #MolecularBiology #Bioinformatics #DrugDesign #SystemsBiology #MedicinalChemistry

New server, new #introduction

Hi, I'm Dave. I'm a Research #Scientist at a Research Institute in #London, #UK

I'm a #StructuralBiologist by training. I help run a group that studies #Kinase #signalling in human #health and #disease.

In my spare time I take photos, play #bass and walk #dogs.

I do #Crystallography #CryoEM #Biophysics #DrugDesign and #Glycobiology. #Science #Research

PKMYT1 is a promising target for #cancer #drug developmenent. While some inhibitors such as RP-6036 are available for some time, researchers from InSilico #Medicine have now introduced a novel #PROTAC degrader based on their computational design of a novel inhibitor. This study was now published in #Nature Communications (2025):
https://www.nature.com/articles/s41467-025-65796-8

#drugdesign #chemistry #MedicinalChemistry #research #science

🧬 How can new AI architectures accelerate the path from molecule to medicine?

🔗 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

📚 CSBJ: https://www.csbj.org/

#StructuralBiology #ProteinLigandInteraction #DrugDesign #ComputationalChemistry #DrugDiscovery #ComputationalBiology #Bioinformatics #MachineLearning #ArtificialIntelligence

🧬 Can AI build peptides that tell your cells to fight back against oxidative stress?

🔗 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

📚 CSBJ: https://www.csbj.org/

#StructuralBiology #PeptideTherapeutics #RoseTTAFold #ProteinEngineering #MolecularDynamics #AIinDrugDiscovery #AntioxidantResearch #DrugDesign #Bioinformatics #ComputationalBiology

Another study! Now on computational design of anthraquinone-based, heavy-atom-free photosensitizers for two-photon #PDT in hypoxic tumors.

4 leads → Type I / II / III / broad-spectrum 🌟

🔗 https://doi.org/10.26434/chemrxiv-2025-539xw

#Chemistry #Photonics #CancerResearch #DrugDesign

Democratizing Computer-Assisted Drug Design: How Are We Doing?

https://corinwagen.github.io/public/blog/20250305_democratizing_cadd.html

#compchem #chemistry #scientifccomputing #hpc #drugdesign

My boss on LinkedIn with the new collaborators(?!)

#korpiklaani #drugdesign #compchem #professor #AcademicChatter

To treat diseases, proteins are often targeted for inhibition. Recently, PROTACs emerged as an alternative approach, degrading proteins by recruiting a ubiquitinase followed by a protease.

In J Med Chem, Darci Trader (UC California) and colleagues demonstrated that the protease can be engaged without ubiquitinase recruitment. Though early-stage and less active than PROTACs, this offers a promising new direction.

https://pubs.acs.org/doi/10.1021/acs.jmedchem.5c00485

#chemistry #medchem #drugdesign #US #science

Schrödinger CEO Ramy Farid's hot takes contradict many dogmas in the AI #drugdesign industry:

That attaching the workhorse of the wet lab to the #AI cart will make it go; that designing small molecule drugs with AI will work at all; that all of the startups purporting to use AI are actually telling the truth.

https://www.statnews.com/2024/11/20/schrodinger-ramy-farid-drug-discovery-ai-physics/

#artificialintelligence #health #medicine #pharma #biotech #drugs

The 2024 Chemistry #NobelPrize promised scientists would use "nature's multitool" (proteins) "for the greatest benefit to humankind."

Which companies are bringing that vision to life?

Read about 7 #protein #AI companies — some familiar, some new — @STAT

https://www.statnews.com/2024/11/05/who-to-know-series-7-biotech-companies-ai-protein-design/

#healthtech #artificialintelligence #AlphaFold #biotech #pharma #medicine #drugdesign

17-JUL-2024
Designing safer opioids

Opioid medications offer people relief from debilitating #pain, but these #drugs come with dangers: the risk for addiction, miserable withdrawal symptoms and the potential for fatal overdose. Researchers have identified a strategy to design safer #opioids. They showed that an experimental opioid, which binds to an unconventional spot in the receptor, suppresses pain in animal models with fewer side effects.

https://www.eurekalert.org/news-releases/1051080
#science #drugDesign

Basecamp Research goes to volcanoes, the ocean, the tundra, the rainforest 🌋🌊❄️🌴

all to provide genome sequences to feed the ever-ravenous beast of #AI models that companies hope will one day spit out biomolecules that Mother Nature has herself not yet birthed.

new @STAT https://www.statnews.com/2024/06/18/basecamp-research-ai-enzyme-protein-modeling/

#drugdesign #sustainability #biodiversity #health #research

4/n Despite its massive #educational potential, to my point of view it currently also represents the best price for value platform for serious #research purposes, e.g. fantastic #Alphafold model #visualization & even #DrugDesign.
#DIYbio #lab #instruments #chemistry #education #MINT #STEM #AR

Loving the "is #AI in #drugdesign overhyped" convo happening between Daphne Koller, Andreessen Horowitz's Vijay Pande and Derek Lowe at #STATBreakthrough

Lowe brings his hype-busting but realistic analysis that In The Pipeline readers know & love:

#pharma #medicine #artificialintelligence

Just Published

Multiple Myeloma Drug Therapy: Considerations on Effectiveness and Safety

https://link.springer.com/chapter/10.1007/16833_2024_252

#Cancer #CancerResearch #CancerTherapy #DrugDesign #DrugDiscovery #DrugDevelopment

Just Published

In Silico and Biophysical Techniques in Anticancer Drug Discovery Research

https://link.springer.com/chapter/10.1007/16833_2024_235

#Cancer #CancerResearch #CancerTherapy #DrugDesign #DrugDiscovery #DrugDevelopment

Check out our new paper in #PCCP as part of the SAMPL Challenges: SAMPL9 collection:

Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge. Hurley, M.F., Raddi, R.M., Pattis, J.G. and Voelz. Phys. Chem. Chem. Phys. (2023), 25, 32393-32406
https://doi.org/10.1039/D3CP02197A

#chemistry #compchem #FEP #FreeEnergy #drugdesign #biophysics #foldingathome #RSC

Fisk University student Vida Robertson highlighted a publication from SBGrid Consortium member Chad Rienstra of University of Wisconsin-Madison and collaborators at University of Illinois at Urbana-Champaign who used solid-state NMR and rational drug-design to study amphotericin B selectivity for membrane sterols.

Read more here: https://www.tumblr.com/sbgridconsortium/735357450066231296/new-roles-for-the-histone-methyltransferase-mll1?source=share

#structuralbiology #SBGrid #nmr #drugdesign