Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing

02 June 2025, Version 1

Abstract

Targeted covalent inhibitors represent a promising class of drugs that form specific chemical bonds with their biological targets. There are a multitude of molecular systems where covalent inhibitors could address human health challenges. A high level quantum chemical description of the formation of the critical covalent bond could provide new mechanistic detail and insights into how the mechanism is influenced by the surrounding biomolecular environment. However, accurately simulating the reactivity and binding specificity of such inhibitors remains a significant challenge. By leveraging advances in quantum computing hardware and algorithms, we discuss how quantum computing could benefit the design of targeted covalent inhibitors and enable more accurate simulations of protein-ligand interactions and accelerate de novo drug discovery.

Keywords

targeted covalent inhibitors
quantum computing
QM/MM

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.