W¶N @Light_blueleaf
Joined February 2013-
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Do we even need to fold proteins at all to find drugs? Or do we just do that to satisfy our 3D brains? Meet Ptarmigan-1 🧵 - Structure-free drug discovery - 5000x less compute than co-folding - Finds known and cryptic pockets - Actually works on poorly structured targets
Structure-guided design of calcium-dependent protein kinase 1 (CDPK1) inhibitors for cryptosporidiosis ✅ Just Accepted 🔗 bit.ly/4uYiva4
A renaissance in targeting the PI3K/AKT/mTOR pathway nature.com/articles/s4157… rdcu.be/faYxr This new Perspective discusses how advances in understanding of PI3K signalling in disease and novel pharmacological strategies are revitalizing interest in targeting the pathway
Borane Catalysed Annulative Sulfenylation of Internal Alkynes: Towards the Synthesis and Study of Highly Unsaturated Heterocycles ( @rebecca_melen ): chemrxiv.org/doi/10.26434/c… ( @ChemRxiv ).
Looking to understand the electronic structure of your molecules better? Rowan's electronic-properties workflow makes it fast and simple to compute and visualize MOs, electrostatic potentials, bond orders, multipole moments, and more—all from right in your browser:
AlphaGenome is out in @Nature today along with model weights! 🧬 📄 Paper: nature.com/articles/s4158… 💻 Weights: github.com/google-deepmin… Getting here wasn’t a straight path. We sat down @GoogleDeepMind to discuss the story behind the model, paper & API: youtu.be/V8lhUqKqzUc
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My group will be hosting a free virtual #compchem tutorial workshop on molecular CQED on 2/3 and 2/4/2025, from2 - 5 pm ET! If you are interested, let us know through this form and we will send you a zoom link and supporting info! forms.gle/3ApEnbPEbSbWeA…
Discovery of a Highly Potent PROTAC Degrader of p300/CBP Proteins for the Treatment of Enzalutamide-Resistant Prostate Cancer | Journal of Medicinal Chemistry pubs.acs.org/doi/10.1021/ac…
Yesterday, the FDA approved the first drug for schizophrenia with a new mechanism of action for more than half a century. For more on this mechanism - targeting muscarinic acetylcholine receptors - here's a recent review tinyurl.com/mwpahd99 rdcu.be/dVhpp
Unexpected KRAS(G12C)(ON) Inhibition by BridgeBio's Covalent Clinical Compound | drughunters.com/3NnG9ZX Check out our coverage of BBO-8520 to see how it compares to adagrasib and sotorasib and learn about the unique binding observed in the GTP-bound (ON) state of KRAS(G12C).
Excited to share a new preprint bit.ly/4gzqbJz: we find a molecular glue degrader working via a CRBN lookalike, YPEL5 (a subunit of the non-cullin CTLH/GID E3 ligase). More surprises - the glue is charged and metabolically activated to engage a basic groove on the ligase
Novartis Aims for Single Dose Malaria Cure with a Novel MoA, Long-Acting Aryl SF5 Compound | drughunters.com/3XraCuz At the ACS Fall 2024 @Novartis outlined the structure and discovery story of NVP-IWY357, a novel antimalarial with the potential to achieve a single-dose cure.
My Fall 2024 Immunology Course has started and I finally worked out my tech issues so you can follow along here: youtube.com/playlist?list=…
organic-chemistry.org/abstracts/lit8… An effient tandem double-bond isomerization/cyclization provides benzo-fused oxazaheterocycles.
Bioorthogonal Labeling & Enrichment of Histone Monoaminylation Reveal Accumulation & Regulatory Function in Cancer Cell Chromatin | JACS @OhioStateMed @OhioState @OSUCCC_James #Bioorthogonal #Histone #Regulatory #Cancer #Chromatin pubs.acs.org/doi/10.1021/ja…
50 funding opportunities and fellowships for POSTDOCs doing CANCER research/ONCOLOGY. For eacb entry, we provide link, deadline, $ amount, eligibility. Download the database here: research.jhu.edu/rdt/funding-op…
Congratulations to @demishassabis and John Jumper, 2023 #LaskerAward winners! – “for the invention of #AlphaFold, a revolutionary technology for predicting the three-dimensional structure of proteins”. ow.ly/5azT50PNTKU #Lasker2023 #LaskerLaureate #structuralbiology
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702 Followers 5 Following the papers that we're reading at @RowanSci. very strong bias towards open access & preprints. (posts do not imply scientific endorsement.)
Rowan @RowanSci
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Houston Protests @ProtestsHouston
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