Chemspace

I’d like to introduce the next ML-based docking algorithm, which shows significant potential. By extracting chemical features from local environments within protein structures and using this data to predict binding poses and affinities, we're seeing tremendous potential.. The growing competition between ML-based algorithms (starting with DiffDock) could lead to meaningful advancements in binding mode prediction and scoring. Blog post: https://lnkd.in/dwURNSbT Original paper (preprint): https://lnkd.in/dGBnQgYm GitHub: https://lnkd.in/dsDvWDaB Many thanks to Professor Xuhui Huang for this valuable work.

Discover selected sets of Building Blocks in the Chemspace 'Molecule Builder' series for the synthesis of analogs of recently approved drugs! For the synthesis of related compounds, a key intermediate step might involve the coupling of substituted 1,3,5-triazines with trifluoroalkylamines. Discover two comprehensive sets of Building Blocks – substituted 1,3,5-triazines (133 compounds) https://buff.ly/3MvWVVZ and fluoroalkylamines (318 compounds) https://buff.ly/3MuOmLl, offering an ideal starting point for your research. Vorasidenib, recently approved by the FDA under the brand name VORANIGO®, is an oral, first-in-class dual inhibitor targeting mutant Isocitrate dehydrogenase 1 and Isocitrate dehydrogenase 2 enzymes. These mutations are frequently found in gliomas and other cancers, making Vorasidenib a promising treatment option for patients with these challenging conditions. By inhibiting the mutant IDH enzymes, Vorasidenib helps reduce the production of the oncometabolite 2-hydroxyglutarate, thereby slowing tumor growth and progression. Explore our comprehensive selection of in-stock and make-on-demand molecules at chem-space.com. Interested or have any questions? Contact us at sales@chem-space.com. 💚 #chemspace #openscience #research #science #drugdiscovery #chemicals #medicinalchemistry #drugdevelopment #chemistry #researchanddevelopment #chemicalindustry #science

I am happy to attend International Symposium on Medicinal Chemistry, a great event organized by EFMC - European Federation for Medicinal Chemistry and Chemical Biology in the wonderful city of Rome! My colleague Anna Kapeliukha and I are looking forward to productive networking and stunning city views. #EFMC #drugdiscovery #FBDD

We have a great deal from Chemspace and Boster Biological Technology. Buy a Primary Antibody, Get a Secondary Antibody as a Compliment! You can choose any primary antibody, even a sample size - no restrictions. With 30 years of expertise, Boster Bio is committed to producing high-quality antibodies and ELISA kits at the best value for researchers worldwide. Their global distributor network extends beyond 30+ countries and delivers rigorously validated antibodies, ready-to-use kits, and reagents that have received over 60,000 citations. Interested? Contact us at sales(AT)chem-space.com #chemspace #openscience #research #science #drugdiscovery #chemicals #medicinalchemistry #drugdevelopment #chemistry #researchanddevelopment #chemicalindustry #science  

Explore our new Discovery Diversity! https://buff.ly/3X25NYy Chemspace is constantly creating new screening compound sets to stay at the forefront of drug discovery. By offering unique and diverse collections, we ensure our clients have access to the most innovative compounds, enhancing their ability to identify novel drug candidates and accelerate their research. ✅ We are excited to present the Discovery Diversity Set, a carefully curated selection from the Legacy Screening Collection. Available in sets of 5,000 and 10,000 compounds, this collection offers in-stock screening compounds at competitive prices, with the added flexibility of cherry-picking. For custom requests or more details, email us at: sales@chem-space.com #chemspace #openscience #research #science #drugdiscovery #chemicals #medicinalchemistry #drugdevelopment #chemistry #researchanddevelopment #chemicalindustry #science

Hello from the #CPHI2024 in Korea! Dr. Olena Mishchuk is excited to catch up with participants and explore potential collaborations. If you are attending and want to connect, do not hesitate to reach out to Olena. #chemspace #CPHI2024 #research #science #drugdiscovery #chemicals #medicinalchemistry #drugdevelopment #chemistry #researchanddevelopment #chemicalindustry #science

We are thrilled to announce our participation in EFMC-ISMC 2024, taking place on September 1-5 in Rome, Italy! Rita Gaidar, Uliana Matviienko, and Anna Kapeliukha are eager to engage with the global scientific community and showcase our cutting-edge solutions. 📌 Be sure to check out our posters #P449, titled ‘REAL Fragment Library: Efficient Fragment Growing and Linking inside Enamine REAL’, and #P442, titled ‘Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-RAY Crystallography’. We look forward to connecting with you! 💚 #chemspace #openscience #research #science #drugdiscovery #chemicals #medicinalchemistry #drugdevelopment #chemistry #researchanddevelopment #chemicalindustry #science

Excited to see new approaches that are capable of helping in the identification of small molecules for challenging targets that don't yet have any published actives. Check out our latest review of POEM - a method that designs potentially active molecules by linking fragments from partially similar binding sites across diverse proteins. Blog post: https://lnkd.in/e_vdZbBV Original article: https://lnkd.in/eDSQF4Dy POEM GitHub: https://lnkd.in/eakW7eg2

A fresh paper by the Chemspace team is out! The work is dedicated to Chemspace Freedom Space, our make-on-demand dataset of molecules with a synthesis success rate of over 75%. This dataset is a significant extension of Enamine's REAL Space, providing researchers with even more powerful tools to explore ultra-large compound libraries and drive innovation in hit-finding and hit-to-lead campaigns! Full text here: https://lnkd.in/e3ZSKsqa Mykola Protopopov, Valentyna Tararina, Fanny Cacheux-Montégut, Igor Dziuba, Anna Kapeliukha, Serhii Hlotov, Oleksii Chuk, Gilles Marcou, KLIMCHUK OLGA, Dragos Horvath, Erik Yeghyan, Aliona Savitch, Olga Tarkhanova, Alexandre Varnek, Yurii Moroz #chemspace #openscience #research #science #drugdiscovery #chemicals #medicinalchemistry #drugdevelopment #chemistry #researchanddevelopment #chemicalindustry #science