ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
White Paper - Final Version.pdf (1.2 MB)

A Quantum-Inspired Approach to De-Novo Drug Design

preprint
submitted on 01.05.2020 and posted on 05.05.2020 by David Snelling, Ganesh Shahane, William Shipman, Alexander Balaeff, Mark Pearce, Shahar Keinan
Design and optimization of targeted drug-like compounds is an important part of the early stage drug discovery process. In this paper, we describe the use of a novel technique for rapid design of lead-like compounds for the Dengue viral RNA-dependent-RNA polymerase (RdRp). Initially, a large (>billions) fragment-based chemical library is designed by mapping relevant pharmacophores to the target binding pocket. The de-novo synthesis of molecules from fragments is formulated as a quadratic unconstrained binary optimization problem that can be solved using the quantum-inspired Digital Annealer (DA), providing an opportunity to take advantage of this fledgling, groundbreaking technology. The DA constrains the search space of molecules with drug-like properties that match the binding pocket and then optimizes for synthetic feasibility and novelty, thus offering significant commercial advantages over existing techniques.

Funding

Fujitsu UK

History

Email Address of Submitting Author

ganesh.shahane@uk.fujitsu.com

Institution

Fujitsu

Country

United Kingdom

ORCID For Submitting Author

0000-0001-6741-6236

Declaration of Conflict of Interest

No conflict of interest

Exports