#drugdesign — Public Fediverse posts

🎉 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

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

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.

🚨 MARK YOUR CALENDAR 🚨
⚠️ 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 anyone find me an estimate of how many preclinical drug development projects are ongoing in Europe?

Yes, it would be much easier to find information about clinical studies because they are registered. But a rough estimate will be fine here, I need it for a funding application.

#drugdevelopment #drugdesign #europe #academicChatter #AskFedi

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 swear a lot, 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

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/

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

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

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

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

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

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

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.