What we’re about
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.
Our scientific interest covers a wide range of fields, including computational chemistry, medicinal chemistry, chemoinformatics, machine learning, molecular modeling, structural biology and protein design to cite a few.
NYAGIM is an inclusive forum for all academia and industry scientists interested in this particularly dynamic scientific interface, to connect, interact, learn and share.
We notably organize quarterly events where we gather for scientific seminars and discussions as well as for networking.
Sponsors
See all
TandemAIEvent sponsor of May 4th, 2023 event at JLABS
Johnson & Johnson JLABSEvent Host
OpenEye ScientificPlatinum Sponsor
Ventus TherapeuticsPlatinum Sponsor
Sandbox AQPlatinum Sponsor
SchrödingerEvent Host
NYU Simons CenterEvent Host
OptibriumSilver Sponsor
ACS COMP DivisionSilver Sponsor
XtalPiNYAGIM Friend- TandemAIEvent sponsor of May 4th, 2023 event at JLABS
- Johnson & Johnson JLABSEvent Host
- OpenEye ScientificPlatinum Sponsor
- Ventus TherapeuticsPlatinum Sponsor
Upcoming events (1)
See all- Computational Design of First-in-Class Inhibitors Targeting SARS-CoV-2 NSP14MSKCC Rockefeller Research Laboratories (RRL-120 Auditorium), New York, NY
Join the NYAGIM 2025 Q2 event as we spotlight a groundbreaking drug discovery effort, recently published in Nature by Dr. David Huggins of the Sanders Tri-Institutional Therapeutics Discovery Institute, highlighting the use of advanced computer-aided drug design (CADD) techniques to develop a novel antiviral targeting SARS-CoV-2.
In response to the global COVID-19 pandemic, researchers pursued an innovative therapeutic strategy by disrupting the RNA-capping machinery critical for viral replication and immune evasion. This effort led to the identification and optimization of small-molecule inhibitors of the NSP14 guanine-N7 methyltransferase, an essential viral enzyme. The lead compound, TDI-015051, demonstrated remarkable potency (KD = 39 pM) and strong antiviral activity both in vitro and in vivo, showing efficacy comparable to the FDA-approved drug nirmatrelvir in a mouse model.
This talk will explore the central role of CADD in the discovery process—from large-scale virtual enumeration and structure-based design to the use of Schrödinger’s Live Design platform, Glide docking, and FEP+ simulations. Learn how computational tools guided the transformation of TDI-012992 into a best-in-class subnanomolar inhibitor, resulting in the first validated methyltransferase-targeting antiviral. This milestone not only establishes NSP14 as a viable drug target for SARS-CoV-2 but also introduces a broader antiviral strategy with potential applications against future pandemic threats.
Join the NYAGIM community and connect with professionals in the field of in silico drug discovery from both academia and industry. Don’t miss this opportunity to engage, learn, and be inspired.
Event Details:
- Format: In-person only (no remote attendance or recordings).
- RSVP Deadline: May 20, 2025
Thank you, and we look forward to seeing you there!
