At Modulus Discovery, we are focused on accelerating pre-clinical drug discovery by combining our cutting-edge dynamics simulation technology platform and expertise and our in-depth disease biology insights to build, validate, and pursue our own discovery pipeline and thereby cut costs and timelines toward identification of high value clinical candidates.


Moving beyond static drug target structural modeling by harnessing the power of the latest GPU simulation technologies

The Modulus simulation platform is a proprietary computational drug discovery engine built upon cutting-edge molecular simulation and acceleration algorithms optimized to run and scale on today’s latest GPU clusters. 

Because our platform enables rigorous dynamics simulations of proteins in fully solvated environments, it excels in the precise characterization and prediction of protein flexibility involved for example in induced-fit ligand binding, and complex solvent-protein interactions that dominate drug binding energetics. In turn, this enables the targeting of previously known but difficult targets, as well as novel or relatively less characterized (e.g., allosteric) flexible binding pockets with higher precision and confidence. Based on these unique strengths, our platform allows for the identification and quantitative assessment of known but difficult, or novel or emerging disease targets, and the accelerated discovery and design of lead molecules for such targets.

In addition, our physically realistic simulations allow for the virtual estimation of ligand-protein binding affinities through Free Energy Perturbation theory at accuracy levels approaching those of experiment but with a fraction of the cost of actual synthesis and assaying. Building on our expertise in large-scale GPU computation, we are applying such in silico assays in our discovery programs at an unprecedented scale, enabling drastic reductions in the required experimental syntheses and assaying of compounds during lead identification and optimization.

Finally, in close collaboration with our partners, we are actively building synergistic combinations of our platform with various other innovative experimental platforms and techniques. Our collaboration with PeptiDream Inc. is a unique example in which we combine PeptiDream’s Peptide Discovery Platform System (PDPS) with our platform to identify, analyze, and pursue novel approaches to modulate the activities of difficult or relatively uncharacterized emerging target proteins through the identification and use of high affinity peptide binders as probe molecules.


Discovery Portfolio Architecture

Traditionally, drug discovery R&D in the pharmaceutical industry has followed a linear and reductionist Disease ➔ Gene ➔ Protein ➔ Therapeutic Development paradigm. By contrast, we are constructing our proprietary drug discovery pipeline based on the comprehensive analysis of a large number of interrelated targets within several emerging core areas of biology that are linked to a wide range of potential indications.


We believe target selection is one of the most important steps in drug discovery that largely determines the success or failure of a research program. Because of this, we not only perform an objective and thorough biological, chemical, clinical, and computational analysis of targets, but also consider the projected speed of progression and efficiency of the discovery program and its estimated success probability based on suitability to our core competencies, our platform, and our network of partners to establish a risk-balanced and high value drug discovery research portfolio.

In recent years, our understanding of fundamental biology has been increasing rapidly especially in a number of focused areas of research such as epigenomic control and translational machinery. Over the course of our prior drug discovery experiences, our R&D team has accumulated and developed a specialized understanding and track record within multiple such core biology areas and have been closely following the emerging research.  We are fully leveraging our computational platform to enable the rigorous and comprehensive analyses of both validated and newer targets within these core areas, enabling discovery of innovative therapeutics and development strategies and subsequent translation into clinical areas with high or unmet need such as oncology and genetic diseases.


At Modulus Discovery, we are focused on building a highly efficient globally integrated virtual pharma company. With main offices in Tokyo, Japan and Cambridge, MA, USA, we are partnered with multiple global Contract Research Organizations, Industry partners, and Academic collaborators throughout the world. We believe that the combination of our unique global perspective, our cutting-edge science, and our strong networks in Japan and the US enable us to pursue our mission to accelerate discovery of novel medicines for patients in need.