**Physics-Based Approaches for Exploring Off-Target Compound Binding: An In Silico Kinase Panel**

DATE

June 11, 2026

TIME

8:00 a.m. PDT, 11:00 a.m. EDT, 16:00 BST, 17:00 CEST - Duration: 60 Minutes

Overview

Understanding the structure and function of protein binding sites provides useful context for structure-based approaches applied across drug discovery. A range of computational tools has been developed to explore binding sites, assess binding site properties, and examine potential compound binding poses. These approaches are most commonly used to support work on intended targets; here, we consider their application for exploring potential off-target interactions.

This presentation describes an evaluation of a workflow based on Schrödinger’s IFD-MD and FEP methodologies applied within an in silico kinase panel. Example applications are discussed across kinase and non-kinase targets. These modeling approaches have been applied alongside experimental data to support exploration of structure-activity relationships in medicinal chemistry programs.

Key Learning Objectives:

Enabling affinity predictions with absolute-binding free energy calculations
Including protein strain as an offset to allow for comparison with experimental data
Identifying kinase liabilities, even in non-kinase small molecule programs
Using in silico off-target binding for detection and de-risking of off-target interactions

Who Should Attend:

Medicinal Chemists
Toxicologists
Computational Chemists & Modelers
Drug Discovery Leads

Brought to you by:

Speakers

Usha Viswanathan
Sr. Scientist II, CADD, ISD,
J&J Innovative Medicine

Ed Miller
Vice President, Life Science Software,
Schrödinger

Sara Kobilka
Contributing Editor,
ACS Media Group

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