De Novo Drug Design Platform
Fujitsu: Dr. Dave Snelling, Ganesh Shahane
Polaris: Dr. Shahar Keinan, William Shipman
Sia Partners: Bernadette Benhke, Matthieu Vallin
"A new quantum-inspired platform that brings together pioneering technology from Fujitsu and Polarisqb to significantly improve the speed and chemical diversity of small molecule lead discovery, tested on the Dengue Fever polymerase."
The new platform has been picked up by a range of pharma news outlets:
Platform high-level description:
The project team at Fujitsu, PolarisQB, and Sia Partners are proud to have published a high-level description of the de-novo drug design platform, explaining the background of the project, the parties involved, the underlying technology, and the benefits in speed and accuracy to drug design.
Please click on the following link to download the file (PDF):
The technical team has published a preliminary research report on the platform proof of concept. Please click on the following link to download the file (PDF):
Abstract: 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.
Currently the Sia Partners team is building a pipeline of customers and partners to commercialise the drug design platform. Please get in touch if you would like to discuss the use of the technology for research or commercial purposes.