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Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

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Published on: December 1, 2020

Structure-based systems biology for analyzing off-target binding.

Lei Xie¹, Li Xie, Philip E Bourne

¹Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, MC9743, 9500 Gilman Drive, La Jolla, CA 92093, USA.

Current Opinion in Structural Biology

|February 5, 2011

Summary

This summary is machine-generated.

Off-target binding, where drugs interact with unintended proteins, is common and can cause side effects or enable new therapeutic uses. Understanding and predicting these interactions is crucial for drug development.

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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

Area of Science:

Pharmacology
Biochemistry
Drug Discovery

Background:

Off-target binding occurs when a therapeutic molecule binds to unintended protein targets.
This phenomenon is increasingly recognized as common, impacting drug safety and efficacy.
It presents challenges for rational drug design but also opportunities for drug repositioning.

Purpose of the Study:

To investigate the prevalence and implications of off-target binding in drug development.
To explore methods for predicting off-target interactions on a proteome-wide scale.
To understand the systemic biological impact of off-target binding for predicting phenotypic outcomes.

Main Methods:

Proteome-wide analysis to identify potential off-target interactions.
Systematic investigation of small molecule-protein binding.
Computational and experimental approaches to predict biological system impact.

Main Results:

Off-target binding is a frequent occurrence in therapeutic interventions.
Identifying off-targets can reveal risks of adverse effects.
Predicting the consequences of off-target binding on biological systems is an ongoing challenge.

Conclusions:

Off-target binding is a significant factor in drug development, necessitating careful evaluation.
Understanding off-target interactions is key to mitigating risks and exploring new therapeutic applications.
Predictive models for off-target effects are advancing, aiming for comprehensive biological system understanding.