Modulus Discovery, Inc., a computation-driven drug discovery company, announced today the signing of a research collaboration with Fujitsu Limited and the unveiling of its proprietary computational technology platform, ModBind™. The collaboration will accelerate the large-scale deployment of Modulus discovery tools across world-leading supercomputers, including the supercomputer “Fugaku”(*1), and AI Bridging Cloud Infrastructure (ABCI, *2).

ModBind is a complementary addition to Modulus’ cutting-edge drug discovery platform that includes large-scale GPU-accelerated physics-based simulations, large-scale virtual screening algorithms, and specialized machine learning models. ModBind is a dynamic molecular simulation-based predictor of ligand efficacy, based on a theoretical approach that is fundamentally different from other simulation-based technologies on the market. This allows for up to 100-fold higher speed / throughput, the ability to predict efficacy for highly diverse / unrelated compound sets, higher reliability and repeatability of predictions, and accuracy comparable to the leading available technologies.

ModBind was originally developed by the Modulus team and is now being actively deployed to drive a number of the discovery programs in the company’s portfolio. Its accuracy has been demonstrated through internal validation studies that showed high levels of correlation with experimental measurements on publicly available diverse datasets for multiple relevant drug targets. The validation on these targets gave a correlation coefficient R² = 0.67 and an average error = 0.51 log units. Because the technology is able to predict efficacy of ligand sets with highly diverse and unrelated chemical structures, this level of accuracy makes the technology suitable for use in higher accuracy medium-throughput virtual screening (VS) or post-VS filtering, as well as lead optimization of drug candidate molecules.

Modulus is working with Fujitsu to further optimize the performance, scalability, and deployment across multiple supercomputing environments for use in large scale virtual screening, compound library predictions, and in combination with generative methods to accelerate lead optimization. Fujitsu has already applied its HPC acceleration technologies to the MD simulation component of ModBind, implementing the method on a number of computing environments and has reproduced the original validation studies.

Comment from S. Roy Kimura, Ph.D., CEO, Modulus Discovery, Inc.:
“We are very pleased and honored to work with the world-class supercomputing team at Fujitsu and to unveil our exciting new proprietary simulation technology, ModBind. We believe this new technology will play a large role in accelerating our discovery pipeline, and to further our mission to deliver multiple novel medicines for patients and their families in need worldwide.”

Comment from Yasumoto Tomita, Ph.D., Innovative Computing Project, Project Director, Computing Laboratory, Research Unit, Fujitsu Limited.:
“While IT-based drug discovery offers a promising path to accelerate the discovery process for superior drugs, the need for more rapid calculations and higher accuracy presents an ongoing challenge. In this joint research, we are pleased to contribute to the innovation of the drug discovery process by fusing Fujitsu’s High Performance Computing (HPC) Technologies with Modulus’s deep and advanced technologies, knowledge, and insights about drug discovery.”

This work used computational resources of the supercomputer “Fugaku” provided by the RIKEN Center for Computational Science through the supercomputer “Fugaku” research project (Project ID: hp210322).

*1 Supercomputer Fugaku: A supercomputer that is installed at RIKEN Center for Computational Science as a successor model of the supercomputer “Kei”. Fugaku was shown to have the world’s top level performance, placing first in the world’s supercomputer rankings for four consecutive terms, from June 2020 to November 2021. Fugaku began its full-scale operation on 9^th March 2021.

*2 Supercomputer “AI Bridging Cloud Infrastructure (ABCI)”: A supercomputing cloud that is installed at the National Institute of Advanced Industrial Science and Technology in Japan as a part of a large-scale high-performance computing platform to enable development of advanced AI technologies. ABCI began its full-scale operations in August of 2018, and in November, 2018 achieved the number 4 ranking within the Green500 List as one of the most energy-efficient supercomputers in the world. In November 2020, ABCI achieved the world’s number one performance for MLPerf, a widely used machine learning benchmark.