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NYAGIM

@nyagim.bsky.social

Posting new opportunities & breakthroughs in & around NYC. https://www.meetup.com/new-york-area-group-for-informatics-and-modeling/ Managed by @markpolk.io.

10 Posts25 Follower34 Folgt
NYAGIM@nyagim.bsky.social · 6mo ago

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...

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

meetup.com

NYAGIM@nyagim.bsky.social · 8mo ago

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...

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

meetup.com

Mohammed AlQuraishi@moalquraishi.bsky.social · 9mo ago

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👇

NYAGIM@nyagim.bsky.social · 11mo ago

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...

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

meetup.com

Daniel Keedy@dkeedy.bsky.social · last yr.

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?...

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...

biorxiv.org

NYAGIM@nyagim.bsky.social · last yr.

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...

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

meetup.com

OMSF@omsf.io · last yr.

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.

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-...

omsf-blog.ghost.io

Neel Shah@nshahlab.bsky.social · last yr.

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...

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 ...

biorxiv.org

Sukrit Singh@sukritsingh92.bsky.social · last yr.

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....

Illustration showing a pipeline for predicting the impact of ABL1A kinase domain mutations on inhibitor binding. On the left, icons labeled 'Physics-based simulations' and 'Data-driven methods' feed into 'Prospective ΔΔG Predictions.' On the right, a 3D ribbon model of the ABL1A kinase domain (gray) highlights clinically observed mutations in orange and an inhibitor in blue.
Sukrit Singh@sukritsingh92.bsky.social · 2y ago

New preprint! We prospectively evaluate structure-based methods and measure how well they classify clinical kinase mutations as inhibitor–resistant or –sensitizing when compared against our NanoBRET assay. Alchemical methods are well-suited to modeling distal mutants! Link: doi.org/10.1101/2024...

John Chodera@jchodera.bsky.social · last yr.

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

Andrew Dunn@andrewedunn.bsky.social · last yr.

NEW: Achira has launched with a $33M seed round I talked with CEO @jchodera.bsky.social about plans to combine AI- and physics-based methods for drug discovery and moving beyond 45 years of the same type of models behind molecular dynamics. My latest @endpts.com: endpts.com/achira-raise...

Oli Clarke@olibclarke.bsky.social · last yr.

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)!

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!

med.nyu.edu

NYAGIM@nyagim.bsky.social · last yr.

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...

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...

meetup.com