Join us for the NYAGIM 2025 Q3 event, featuring Dan Sindhikara on recent advances and persistent challenges in the computational design of macrocyclic peptides. Sep. 16 at 6 PM. RSVP: www.meetup.com/new-york-are...

Summer 2025 #keedylab news round-up: come read about what we did on our summer vacation! keedylab.org/news/
Associated with this website update, I also embedded the lab's Bluesky feed on the website's news page -- thus creating an infinite cycle of delightful lab news links 🔁 💯

Shiny new probabilistic model, gruyere 🧀, for powering up rare variant associations w/ DL effect prediction! We find novel associations for Alzheimer's disease, e.g. nuclear pore protein NUP93 in microglia. Big thanks to NIH/NIA/ADSP and Anjali for the hard work! authors.elsevier.com/a/1ldzwgeXDzHj

Check out how OpenADMET is aiming to transform drug discovery! 🚀

New @biorxiv-biophys.bsky.social preprint from the #keedylab! 👀

www.biorxiv.org/content/10.1...

How do related proteins perform distinct functions despite sharing a similar structure?...

CORRECTION: The speaker is David J. Huggins. Please RSVP: www.meetup.com/new-york-are...

May 22: Hear from Ayşegül Özen about a groundbreaking drug discovery effort recently published in Nature, showcasing the use of advanced CADD techniques to develop a novel antiviral targeting SARS-CoV-2. RSVP: www.meetup.com/new-york-are...

Check out our recent preprint 👇on counting particles to estimate populations in #cryoem: noise can bias the estimates; with Luke Evans & a great team.

the longest journey begins with a single step. luckily for us, @arianaclerkin.bsky.social is writing hers down!

read the first PLUMB blab of many below, and follow along as Ariana builds an open comp.chem project from the ground up.

Happening today with @sonyahanson.bsky.social!

Excited to share this new preprint from our group, led by grad student Anne van Vlimmeren! We used TurboID proximity labeling to explore how mechanistically diverse mutations in the phosphatase SHP2 differentially alter protein-protein interactions and localization.

www.biorxiv.org/content/10.1...

This work is now published in J Phys Chem B! Check out our work showing that simulations predict the impact of distal mutations on kinase-inhibitor binding, and our experimental NanoBRET dataset of 94 kinase mutations that provide a benchmark for future methods. Link:
pubs.acs.org/doi/full/10....

Please join us for our next event on March 18, 2025, with Dr. Sonya Hanson: "Progress and Pitfalls in Free Energy Landscapes from Cryo-EM." Full details and RSVP: www.meetup.com/new-york-are....

#MLCB2025 will be Sept 10-11 at @nygenome.org in NYC! Paper deadline June 1st & in-person registration will open in May. Please sign up for our mailing list groups.google.com/g/mlcb/ for future announcements. More details at mlcb.github.io. Please RP!

Excited to share what I’ve been working on with @tkaraletsos.bsky.social to transform the field of drug discovery with atomistic foundation simulation models!

I could not be more thrilled to be working with this dream team.

achira.ai

Structural biology is in an era of dynamics & assemblies but turning raw experimental data into atomic models at scale remains challenging. @minhuanli.bsky.social and I present ROCKET🚀: an AlphaFold augmentation that integrates crystallographic and cryoEM/ET data with room for more! 1/14.

NYC AI4Chemistry Summit 2025: June 25–27, 2025.

wp.nyu.edu/sccpc/nyc-ai...

Registration is now open for the 2025 NYC CryoEM meeting, organized by Bill Rice (NYU) & @fravallese.bsky.social (CUNY/ASRC)

Always a great meeting with lots of new #cryoem work by rising stars in/around NYC

Max 140 people so register now (it’s free)!

We are a growing community of greater New York City area scientists focused on the advances of in silico methods related to drug discovery, and how they increasingly impact and transform pharmaceutical research.

Learn more: www.meetup.com/new-york-are...