Very proud of this work led by Aveda.Sci Elias Ndaru, Ph.D. and Alisa Garaeva with fantastic collaborators Cristina Paulino Max Bonomi, Dirk Slotboom, and Christof Grewer. We use modeling, cryo-EM, synthetic chemistry, and functional assays to characterize ASCT2 biorxiv.org/cgi/content/sh…

The past 5 years of developments of the Rosetta macromolecular modeling software are described in this Perspective from the #RosettaCommons team. rdcu.be/b4yAI (freeview)

A list of accepted papers at #icml2020 on molecular design (apologies if I've missed anything): Reinforcement Learning for Molecular Design Guided by Quantum Mechanics arxiv.org/abs/2002.07717 A Generative Model for Molecular Distance Geometry arxiv.org/abs/1909.11459 1/

How is a metal formed? An int. team led by Pavel Jungwirth #IOCBPrague has mapped at the molecular level the electrolyte-to-metal transition in alkali metal–liquid ammonia solutions and earned cover page in Science Magazine. uochb.cz/en/news/182/ho… doi.org/10.1126/scienc…

Our new method describing the comparative modeling of the #proteinkinases, and their shared pattern of interactions with Type I inhibitors. Very proud of this work and thanks to John Karanicolas and the whole team😀. #bioRxiv #PDB

Check out our new preprint where we combine protein structure with deep learning, to improve the reproducibility of transcriptomic signatures across datasets and identify relationships among drugs. Collaborative effort by our #DTxoS Lincs center biorxiv.org/content/10.110…

🚨#COVID19 PAPER ALERT🚨 With your help, F@h became the first #exascale computer, collected 100,000X more data than a normal paper, learned how the #Demogorgon evades our immune system, and discovered drug targets called ‘cryptic’ pockets (#FAHPockets)! biorxiv.org/content/10.110…

Learning how to sell a story to ANY audience is an important skill to learn. Check out this latest #scicomm effort by Fox Chase Cancer Center postdocs. Kudos to Bailee Sliker, Ph.D, Kirubakaran Palani, AlejandraV Contreras, Alyssa Leystra, Uttam Satyal, Cristina Uribe, and Rob Sertori!

Our database on the classification of protein kinase conformations is now online:dunbrack3.fccc.edu/kincore Browsable by kinase gene/family, conformational class (6 DFGin classes, 1 DFGout, 1 DFGinter), PDB ligand, inh. type. Appreciate feedback/RT. rcsb pdb 💉🧬💻🔬💊🌱🧠🦠 Protein Data Bank PDBj_en

Registration is now open for our 3rd Artificial Intelligence in Chemistry meeting. It is now being held virtually and is free to register here: maggichurchouseevents.co.uk/bmcs/AI-2020.h… #AIChem20 #CompChem #MedChem #QSAR #ArtificialIntelligence #MachineLearning #AI #ML RSC_CICAG RSC BMCS

This one needs to be pinned in my office board.

The application window for the first round of 2021 MolSSI Seed or Investment Fellowships is open until October 1! Embark on a journey of research, mentoring, and so much more! molssi.org/2020/08/17/202…

Join us tomorrow at @ 4 PM for an online seminar featuring Roland Dunbrack Roland Dunbrack 🏳️‍🌈 @rolanddunbrack.bsky.social of Fox Chase Cancer Center, hosted by James Fraser (A$AP J)! Register here and tune in: qbi.ucsf.edu/seminar-dunbra…

Interested in software science or know someone who might be? Please spread the word!

My postdoc Jake is in the Spotlight! shar.es/aosQ7B . Jake is also the lead author of my lab's most startling paper ever: he introduces a de novo binding site into an antibody, then uses complementary small mols to tune antigen binding... pubs.acs.org/doi/10.1021/ac…

We created a website & Python script that renumbers residues in PDB files with UniProt numbering. It returns mmCIF & PDB format files of the ASU & bio assemblies for any list of entries or UniProtIDs. Plz help us test it. rcsb pdb 💉🧬💻🔬💊🌱🧠🦠 PDBj_en Protein Data Bank dunbrack3.fccc.edu/PDBrenum/

Visualization workshop from this weekend is online! Check out the online materials or the video! (If you’re watching the video python starts 20ish minutes in after introduction)

Excited to make this important work public! It turns out that building *truly useful* AI models for inhibitor/kinase interactions remains really challenging, as demonstrated by the careful studies of Gabriel Ong and Kirubakaran Palani. biorxiv.org/content/10.110…

Dear molecular dynamics (MD) practitioners : Tired of setting up, running and analyzing your simulations one-by-one? Presenting an automated workflow that runs Desmond MD with a library of ligands and generates Simulation Fingerprints (SimFP).

Our paper discussing an automated workflow for running and analyzing MD simulations is now published in #JCAMD: link.springer.com/article/10.100…. We are continuing to add more features such as expanding MD engines, FFs & ML analysis of trajectories. Feedback most welcome! #MDFit