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 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

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

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

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...

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

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-...

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 ...

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

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 Share unpublished work, discuss breakthroughs, and tackle challenges.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

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...