NYAGIM

Is AI Capable of Real-World Drug Discovery? Lessons From My Career, Wed, Mar 18, 2026, 6:00 PM | Meetup AI has transformed many areas of science, but its impact on real-world small molecule drug discovery remains nuanced. Many discovery programs operate in low-data regimes wh

Join NYAGIM for our 2026 Q1 event to hear a grounded, experience-based perspective from Dr. Georgia McGaughey Nicholls on the real role of AI in drug discovery and connect with the local computational chemistry and informatics community. March 18 @ 6 PM. RSVP: www.meetup.com/new-york-are...

Beyond binding: designing molecules for biological function, Wed, Dec 10, 2025, 6:00 PM | Meetup Join us for the NYAGIM 2025 Q4 event, supported by Schrödinger, featuring Huafeng Xu from Atommap, to deliver a talk on computational drug discovery. **Abstract** Emerging

Join us for the NYAGIM 2025 Q4 event, supported by Schrödinger, featuring Huafeng Xu from Atommap, to deliver a talk on computational drug discovery. Wednesday, Dec 10 at 6:00 PM. RSVP: www.meetup.com/new-york-are...

Faculty Positions The Sloan Kettering Institute is seeking innovative scientists to join our faculty.

My institution---the Sloan Kettering Institute, the basic science arm of the Memorial Sloan Kettering Cancer Center---is hiring new faculty this cycle! Applications close Nov 15.

www.mskcc.org/research/ski...

OpenFold3-preview (OF3p) is out: a sneak peek of our AF3-based structure prediction model. Our aim for OF3 is full AF3-parity for every modality. We now believe we have a clear path towards this goal and are releasing OF3p to enable building in the OF3 ecosystem. More👇

Computational Design of Macrocyclic Peptides Containing Non-Natural Amino Acids , Tue, Sep 16, 2025, 6:00 PM | Meetup Join us for the NYAGIM 2025 Q3 event, supported by Cresset and the New York Academy of Sciences, featuring Dan Sindhikara on recent advances and persistent challenges in th

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! 🚀

Mapping allosteric rewiring in related protein structures from collections of crystallographic multiconformer models How do related proteins with a common fold perform diverse biological functions? Although the average structure may be similar, structural excursions from this average may differ, giving rise to allos...

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...

Computational Design of First-in-Class Inhibitors Targeting SARS-CoV-2 NSP14, Thu, May 22, 2025, 6:00 PM | Meetup Join the NYAGIM 2025 Q2 event as we spotlight a groundbreaking drug discovery effort recently published in *Nature*, showcasing the use of advanced computer-aided drug desi

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.

PLUMB blab #1: We need better benchmarks for computer-aided drug design Written by: Ariana Brenner Clerkin, PhD Welcome to a new series on the OMSF blog: PLUMB blab! This series will take you behind the scenes of PLUMB (Protein-Ligand Unified Metrics Benchmark), an open-...

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!

Proximity-labeling proteomics reveals remodeled interactomes and altered localization of pathogenic SHP2 variants Missense mutations in PTPN11, the gene encoding the protein tyrosine phosphatase SHP2, are common in several developmental disorders and cancers. While many SHP2 mutations disrupt auto-inhibition and ...

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....

Poster for event with text: March 18th, 2025 6:00pm - 8:00pm EST NYAGIM Event (New York Area Group For Informatics and Modeling) Join the NYAGIM Community and network with professionals in the field of in silico methods for drug discovery from both academia and industry Progress and Pitfalls in Free Energy Landscapes from Cryo-EM Dr. Sonya Hanson (Research Scientist, Flatiron Institute) Location (in-person only) Simons Center @ New York University Silver 411 31 Washington Pl, New York, N.Y. 10003 Register Please RSVP on NYAGIM Meetup page by March 15th, 2025 A QR code points to this link: https://www.meetup.com/new-york-area-group-for-informatics-and-modeling/events/306573383/.

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.

Organizers are Yingkai Zhang, Glen Hocky, and Stefano Martiniani of NYU’s Simons Center for Computational Physical Chemistry.

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

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

Fifth New York Area Cryo-EM Meeting | NYU Langone Health Join the 2025 Cryo-EM & Cryo-ET Meeting at NYU Langone! Share unpublished work, discuss breakthroughs, and tackle challenges. June 25. Register now!

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)!

New York Area Group for Informatics and Modeling (NYAGIM) | Meetup 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 pharmaceutica...

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...