New York Area Group for Informatics and Modeling (NYAGIM)

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!