#drugdesign — Public Fediverse posts

https://www.europesays.com/ch/134007/ American Chemical Society honors Novartis researchers #BCRABL1 #BiomedicalResearch #cancer #Chemistry #ChronicMyeloidLeukemia #CML #DrugDesign #DrugDiscovery #MedicinalChemistry #Novartis #Oncology #R&D #research #ResearchAndDevelopment #Science

My computational chemistry, molecular modeling & drug design hub is now live! 🧪✨

Rather than keeping everything scattered across institutional profiles and publication databases, I created a central platform for my research, papers, ongoing projects, and collaborations.

If you're in compchem, medicinal chemistry, or pharma, take a look! What works? What doesn't? I'd genuinely appreciate any feedback.

🔗 https://farmaceut.github.io

#CompChem #QuantumChemistry #Academia #DrugDesign #Chemistry

#AI #DrugDesign

#AI #DrugDesign

So far my impression is that a lot of Software that was used in structure based #drugdesign was proprietary closed source software that was impossible to collectively improve and while reading this I can not shake off the thought that the whole process of drug development must have been slowed down by copyright laws to an unimaginable extent! It’s hard to imagine what we might have already reached in a parallel universe where the development had been towards open source software decades earlier. Like, not just that closed source software is annoying, we could have saved lives!

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

#SaarlandUniversity Professor Andreas Keller and his team receive $9 million in funding to uncover age, sex, and environment related patterns affecting Parkinson's disease progression. They aim to find patterns allowing better individual therapies for patients. 👏

🔗 Read more: https://sic.link/aiparkinson

#bioinformatics #saarlandinformaticscampus #sic #uds #computerscience #drugdesign #parkinsons #CollaborativeResearchNetwork

https://www.europesays.com/ch/79136/ Bringing virtual reality to the lab #ar #AugmentedReality #ComputerAidedDrugDiscovery #DrugDesign #DrugDiscovery #GlobalDiscoveryChemistry #NIBR #Novartis #NovartisInstitutesForBiomedicalResearch #VirtualReality #VR

Polymers' Fuzzy Logic: Function Over Flawless Design

Virginia Tech study finds polymer composition is key to protein function, not just exact sequence. This changes biomaterial and drug design.

#PolymerScience, #ProteinFunction, #DrugDesign, #Biomaterials, #VirginiaTech

https://newsletter.tf/polymer-composition-vs-sequence-protein-function/

Scientists found that the overall makeup of polymers is more important for protein function than the exact order of their parts. This is different from what was thought before.

#PolymerScience, #ProteinFunction, #DrugDesign, #Biomaterials, #VirginiaTech
https://newsletter.tf/polymer-composition-vs-sequence-protein-function/

🎉 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

https://www.europesays.com/ch/50541/ Novartis to add radioligand therapy manufacturing facility in Winter Park, Florida, fourth in US to serve patients and advance $23 billion investment #DrugDesign #DrugDiscovery #Novartis #Oncology #WorkingAtNovartis

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 molecular design, prediction of protein variant effects and dynamics, and structural modelling of protein–protein interactions. The session will also take a critical perspective, addressing current limitations in #cheminformatics and practical considerations for researchers.

🚨 TOMORROW🚨
⚠️ AI for molecular discovery: From drug design to protein dynamics⚠️
April 15th 2026
12:30 - 14:00
Wednesday April 15th 2026, from 12:30 to 14:00 — online (Zoom)

Programme :

1️⃣ "AI for drug design" — Dragos Horvath, Strasbourg University
2️⃣ "Computational approaches for protein variant effect and motion prediction" — Elodie Laine, Sorbonne University
3️⃣ "Structural modelling and binding affinity prediction of the Human PDZ-PBM interactome" — Victor Reys, Utrecht University

➡️ Registration : https://services.hosting.augure.com/Response/c7juk/%7B6f9b7a92-f72c-4db8-9259-d92aaa0f0cc3%7D

⚛️ 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

Omnigeniq’s journey from space science to drug design

Newco news A project that started as a bioreactor to assist astronauts in deep space to keep medications…
#UnitedStates #US #USA #AI #america #artificialintelligence #Asia-pacific #australia #BioWorld #cancer #deterministicintelligence #Drugdesign #Newconews #Omnigeniq #science #technology #unitedstatesofamerica
https://www.europesays.com/2786585/

https://www.europesays.com/2786585/ Omnigeniq’s journey from space science to drug design #AI #america #ArtificialIntelligence #AsiaPacific #australia #BioWorld #cancer #DeterministicIntelligence #DrugDesign #NewcoNews #Omnigeniq #science #technology #UnitedStates #UnitedStatesOfAmerica #US #USA

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

"Mô hình AI NucleusDiff mới suppressed коллегиfeitos Julien heal, ngăn cản c COLUMNначальный এ কার Sofa atomic tr 충돌 (100% giảm) và tăng khả năng l Había 22.16% so với mô hình hiện tại. Ứng dụng vào thiết kế dược phẩm dựa trên cấu trúc, đây là bước tiến trongielleicht. Tags: #AI #drugdesign #machinelearning #pharmaceutical #NucleusDiff"

https://www.reddit.com/r/singularity/comments/1ocw4ne/manifoldconstrained_nucleuslevel_denoising/

SciSparc Launches Quantum Computing Drug Discovery Platform

SciSparc (NASDAQ:SPRC), a clinical-stage pharmaceutical company, announced its b…
#NewsBeep #News #US #USA #UnitedStates #UnitedStatesOfAmerica #Computing #3Dproteinmodeling #AIdrugdevelopment #biotechinitiative #drugdesign #Drugdiscovery #neurologicaldisorders #pharmaceuticaltechnology #proteinfolding #QuantumAlgorithms #Quantumcomputing #SciSparc #SPRC #structuralbiology #Technology
https://www.newsbeep.com/us/180821/

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

New paper out! 📄
We refined our single-NOESY method for bicalutamide in scCO₂.
Result: 24% open / 76% closed conformers — consistent with earlier work ✅ Robust methodology confirmed.
#NMR #NOESY #StructuralChemistry #DrugDesign
🔗 https://doi.org/10.1016/j.molstruc.2025.143449

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

We’re told to minimize conformational strain—but what if it’s not always the enemy?

Strain can improve specificity, pre-organize molecules, or enable stronger interactions. The key is using it strategically.

💬 Have you ever leveraged strain in your designs?

#DrugDesign #Innovation

I assumed a single conformational search would find the true global minimum.

The result? Incomplete data, higher strain estimates, and missed opportunities.

Iterative searches revealed more accurate minima, refining outcomes.

💬 Have you faced similar challenges?

#DrugDesign #Innovation

Conformational strain is becoming a must-know in drug design. With advancing tools, strain optimization will soon be standard, reducing failures, boosting accuracy, and accelerating timelines.

💬 Are you integrating strain analysis, or is it your next big leap?

#DrugDesign #Innovation

Conformational strain is the hidden challenge in drug design. Reducing it improves binding, stability, and development timelines.

It’s not as complex as it seems—quantifying strain unlocks smarter design and better outcomes.

💬 How do you approach it in your work?

#DrugDesign #Innovation #Pharma

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/4a2FJT2

#DrugDesign #Innovation #MedicinalChemistry

DEADLINE EXTENDED: The new deadline for submission of manuscripts for this special issue is 31 January 2025.

📝 Call for Papers: Special Issue on "AlphaFold in Protein Structure and Function Prediction".

🔗Link to the 'Call for Papers': https://www.csbj.org/call_AlphaFold

📊 Guest Editors:

🌟Lukasz Kurgan, Virginia Commonwealth University, United States of America
🌟Jianyi Yang, Shandong University, China

#AlphaFold #ProteinStructure #ProteinFunction #DrugDesign #TargetPrediction

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

@martinvoegele great results - this is very impressive. Huge win for structural and #ComputationalBiology of #receptors, showing a reliable relation between free energy of binding across functional states (resting/active) and ligand activity. Drug action on GPCRs can be classified in the computer. #biophysics #pharmacology #drugdesign

https://pubs.acs.org/doi/10.1021/acs.jctc.3c00899

Looking for cryptic sites and wish to use allostery to play with protein functions? Have a look at our review here! @unipv #CompChem #drugdesign

https://www.sciencedirect.com/science/article/pii/S0959440X23001768

First preprint about my work at Schrödinger:

We show how to predict ligand efficacy via absolute binding free energy perturbation on different receptor conformations — confirming and utilizing the principle that the functional response of a receptor is mainly determined by the thermodynamics of ligand binding.

https://chemrxiv.org/engage/chemrxiv/article-details/64b1cccaae3d1a7b0db45aa8

#FEP #FreeEnergy #LigandEfficacy #GPCR #DrugDiscovery #DrugDesign #Thermodynamics #GPCRs #BindingFreeEnergy

#introduction

Hi there! My name is Cedric and I'm a synthetic medicinal chemist. I design and develop new molecules hoping to find something useful to treat neglected tropical diseases such as #Malaria, #Leishmaniasis and #Chagas disease.

Currently I am a #MedicinalChemistry trainer at the Wellcome Centre for Anti-Infectives Research at the University of Dundee, Scotland. My interests are #chemistry, #DrugDesign, #compchem and some #python on the side.