Water plays a key role in targeting a hydrophobic pocket in CB2R, a study reveals.

🚀 Introducing MolVado VMF – Reference-Ligand-Guided Molecular Generation MolVado VMF leverages the structure and properties of a reference molecule to intelligently guide the generation of new molecules. By projecting key spatial and chemical features of a reference ligand, it ensures that each generated candidate is both diverse and rational, accelerating the discovery of promising compounds. This approach allows researchers to explore novel chemical space, optimize existing scaffolds, and design molecules that are innovative yet structurally sound. Whether you are in early-stage drug discovery or lead optimization, MolVado VMF bridges AI-driven generation with practical medicinal chemistry, enabling smarter and faster molecular design. 🔗 Discover how MolVado VMF can enhance your research: https://lnkd.in/gmezkRHQ #DrugDiscovery #MedicinalChemistry #CADD #AIinPharma #MolecularDesign #ReferenceLigand #InnovationInChemistry

How are we improving the way the field of drug discovery creates machine learning algorithms to predict a protein’s interactions with a small molecule? >>> https://lnkd.in/eEDQMTuU Benjamin Brown (Vanderbilt University) 🗣️ “By constraining the model to this view, it is forced to learn the transferable principles of molecular binding rather than structural shortcuts present in the training data that fail to generalize to new molecules.”

🔬 Offensperger et al., Science (2024) — Expanding the Ligandable Proteome with Large-Scale Chemoproteomics A recent study by Fabian Offensperger, Gary Tin, Miquel Duran-Frigola, and colleagues just mapped over 47,000 fragment–protein interactions across the human proteome — revealing 2,300+ previously “undruggable” proteins that can, in fact, bind small molecules. By profiling more than 400 fragments directly in live human cells, the team not only discovered new ligands for key targets such as E3 ligase DDB1, SLC29A1, and orphan CDKs, but also trained machine-learning models that predict fragment binding and behavior from chemical structure alone. All interaction data and predictive tools are now freely available via an interactive web platform — a massive resource for ligand discovery and functional-probe development across diverse protein families. This work directly supports our mission to advance AI-driven drug discovery through rich, open datasets. These chemoproteomic maps expand the “ligandable” landscape our models learn from — enhancing our research in non-covalent interaction modeling, force-field development, and small-molecule inhibitor design. By integrating data like this, we strengthen our ability to predict binding affinities and optimize drug-like properties faster and at lower cost. #DrugDiscovery #Chemoproteomics #MachineLearning #AIinBiotech #KlyneAI #LigandDiscovery #Proteomics

Solving a Core Medicinal Chemistry Pain Point: MolVado Prevents Key Active Fragment Loss in Molecule Generation For medicinal chemists, one of the most frustrating challenges in early-stage molecular design is the loss of hard-earned key active fragments when generating new molecules. This not only wastes prior R&D efforts but also risks disrupting pharmacophore integrity—slowing down critical hit-to-lead optimization. MolVado is built to address this exact pain point. Simply log in via https://lnkd.in/gPqE2JhQ, upload your reference ligand, then precisely select and lock in the core fragments you need to retain (whether ring structures or side chains). The AI uses these fragments as "anchors": it guarantees their 100% preservation while exploring new chemical space to generate diverse molecular structures. This design bridges existing active research outcomes to avoid redundant work, while also unlocking flexible space for molecular innovation. It’s a true balance of "protecting the core and breaking new ground." For drug discovery teams prioritizing efficiency and reliability, MolVado isn’t just a tool—it’s a key enabler to speed up early-stage drug discovery and boost hit-to-lead conversion rates. We’re excited to collaborate with more peers in the drug development space, leveraging AI to drive chemical innovation and make impactful molecular design more efficient than ever. #MedicinalChemistry #AIDrugDiscovery #HitToLeadOptimization #DrugDiscoveryTools #BiopharmaInnovation

At Resonate Bio, our AI-NMR technology captures “movies” of how drug candidates bind to dynamic proteins. One powerful application is the discovery of cryptic pockets - hidden binding sites that emerge through protein motion and are often missed by static methods. TNFα breathing is just one striking example of how protein dynamics can expose a druggable pocket.

📌 Rapid Detection Through RPA: Simplicity Meets Precision Speed and reliability make all the difference. Recombinase Polymerase Amplification (RPA) is a powerful isothermal DNA amplification method that works at a constant, body-like temperature (37–42°C), eliminating the need for bulky PCR machines. In under 20 minutes, RPA can amplify target genes, making it ideal for on-site tests for food safety, healthcare, and environmental monitoring. Recently, I came across an excellent paper about RPA during my literature review, which highlighted how novel molecular tools are bringing us closer to faster, simpler, and more accessible diagnostic solutions for everyone. #FDSC808 https://lnkd.in/gVChipBf

A recent Science review coined the term LOCKTACs for molecules that slow dissociation and lock natural complexes in place. Where PROTACs create new interactions for degradation, LOCKTACs stabilize interactions that already exist, extending their lifetime and altering function. The idea opens new possibilities, but the hurdles are substantial: selectively reducing Koff (dissociation rate) in crowded cells is challenging. Additionally, many targets fail for reasons beyond kinetics, and scalable assays remain limited. At Receptor.AI, this is not just a concept. Through our Induced Proximity platform, we have already designed stabilizers, for example, targeting the retromer assembly linked to autophagy and neurodegeneration: https://lnkd.in/e_24zhgg . The real opportunity is not in a new label but in predictive modeling: identifying which complexes can be stabilized and whether prolonged lifetime translates into therapeutic benefit. #drugdiscovery #protacs #inducedproximity

Novel screening technologies are redefining ion channel drug discovery by merging electrophysiological precision with high-throughput automation. These systems bridge molecular, cellular, and network scales, enabling direct, label-free characterization of ion channel function in physiologically relevant contexts. Read the full article here: https://lnkd.in/ghRH6JEf

Sniper Medical Technologies is redefining the future of digital PCR. We’re honored to be featured in GenomeWeb, one of the most trusted and influential voices in global biotechnology, as a rising innovator driving the next wave of digital PCR evolution. Our proprietary VibroJet® droplet generation technology removes the need for traditional microfluidic chips — simplifying workflows, cutting costs, and boosting precision. The Sniper DQ Series Systems empowers researchers and clinicians to achieve accurate, flexible, and accessible molecular quantification. With the growing recognition and trust of laboratories around the world, Sniper continues to expand its presence, collaborate with clinical partners, and push forward in making digital PCR technology more precise — and more approachable for everyone. Check here: https://lnkd.in/g_zdQfpR #digitalPCR #genomics #innovation #precisionmedicine #biotech #Sniper #DQ24

Sniper Medical Technologies is redefining the future of digital PCR. We’re honored to be featured in GenomeWeb, one of the most trusted and influential voices in global biotechnology, as a rising innovator driving the next wave of digital PCR evolution. Our proprietary VibroJet® droplet generation technology removes the need for traditional microfluidic chips — simplifying workflows, cutting costs, and boosting precision. The Sniper DQ Series Systems empowers researchers and clinicians to achieve accurate, flexible, and accessible molecular quantification. With the growing recognition and trust of laboratories around the world, Sniper continues to expand its presence, collaborate with clinical partners, and push forward in making digital PCR technology more precise — and more approachable for everyone. Check here: https://lnkd.in/g_zdQfpR #digitalPCR #genomics #innovation #precisionmedicine #biotech #Sniper #DQ24