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 therapeutic modalities—targeted protein degraders, biased agonists, allosteric modulators, and more—operate beyond occupancy-based inhibition, requiring molecules that not only bind but also reshape conformational landscapes of proteins and multi-protein complexes or induce non-native protein complexes to drive specific biological outcomes. Historically, such beyond-binding molecules have been discovered largely by serendipity. Today, advances in computational modeling of protein structures and dynamics, integrative structural biology, pharmacodynamic modeling, and high-resolution functional assays make it increasingly feasible to design molecules for their functional effects rather than binding affinities alone. I will present examples from targeted protein degradation, illustrating how integrated workflows combining multi-protein complex modeling, molecular design, and wet-lab feedback can yield potent, oncogene-specific degraders, while highlighting the challenges in predicting conformational dynamics and the kinetics of complex biological processes. I will also outline opportunities in designing biased agonists, conformation modulators, and kinetic modulators, pointing toward a new generation of small-molecule medicines engineered to reprogram biological function.

**Event Details**
Join the NYAGIM community to connect with peers from academia and industry working in *in silico* drug discovery. This is a great opportunity to exchange ideas, learn from leading experts, and be inspired.

* **Format:** In-person only (no remote attendance or recordings)
* **RSVP Deadline:** December 9, 2025

We look forward to seeing you there!

Jake Robson-Tull

Yuanqing Wang

Tom Kurtzman

Shan Sun

Sarah Sirin

New York Area Group for Informatics and Modeling (NYAGIM)

New York Area Group for Modeling and Informatics

Cresset

Ventus Therapeutics

Manas AI

OpenEye Scientific

Sandbox AQ

Schrödinger

NYU Simons Center

Optibrium

ACS COMP Division

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Beyond binding: designing molecules for biological function

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New York Area Group for Informatics and Modeling (NYAGIM)

Beyond binding: designing molecules for biological function

New York Area Group for Informatics and Modeling (NYAGIM)

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