QC Ware Launches Platform For Pharma, Chemical and Material Discovery

Insider Summary

• QCWare launched a software-as-a-service (SaaS) quantum chemistry platform designed to dramatically accelerate pharmaceutical, chemical, and substance discovery.
• The company has named the platform, Promethium.
• The technology has been designed to harness the power of flagship NVIDIA GPUs such as the H100 or A100 Tensor Core.

PERS CONFERENCE – QC EquipmentA leading provider of industry-disrupting chemical simulation and machine learning solutions, today announced its release Promethiuma modern software-as-a-service (SaaS) quantum chemistry platform designed to dramatically accelerate pharmaceutical, chemical, and substance discovery.

The Promethium platform offers a wide range of capabilities that can help companies address various challenges in drug and substance discovery processes, such as understanding how chemical reactions work, investigating drug-protein binding, and studying interactions between materials and their environment. This intuitive SaaS platform is built for medicinal, organic, inorganic, analytical, and process chemists working across the industrial chemistry landscape. Additionally, the platform is designed to serve chemists without significant computational chemistry training as well as advanced computational chemists, making it accessible to a wide range of users.

“Promethium’s incredible system speed, accuracy, and sizing capabilities are transformative, resulting in significant increases in throughput and precision,” said QC Ware Chief Executive Officer Matt Johnson. “As an example in just one industry vertical, this platform has the potential to seismically change medicine by enabling companies to discover and launch new drugs faster than ever before.”

The core technology is a collection of advanced quantum chemistry tools that have been specifically designed to harness the power of flagship NVIDIA GPUs such as the H100 or A100 Tensor Core. Built from the ground up using a proprietary algorithm, Promethium provides much more accurate predictions compared to simpler force fields or coarse-grained models. Thanks to these advanced capabilities, Promethium’s suite of tools can perform computations on various chemical systems with around 100 atoms in seconds, as opposed to minutes or hours in older code. On larger systems with around 2,000 atoms, which currently take days or weeks to simulate on other commercial platforms, Promethium can deliver results in just hours.

Promethium, running on Amazon Web Services (AWS), combines the incredible speed of an optimized quantum chemistry engine with the elastic scaling capabilities provided by cloud computing. This means that when a Promethium user runs a set of simulations involving a single molecule or multiple molecules, the program automatically distributes the task across a network of computing resources. This enables users without special technical skills to obtain high-quality results similar to those obtained from supercomputers, all within the easy-to-use Promethium SaaS environment.

“We see Promethium as the realization of a longstanding dream in quantum chemistry: we have known from the early days of quantum mechanics that these equations precisely govern chemistry, but the calculations involved are extremely difficult to solve routinely,” said Robert Parrish, Senior Vice President of Quantum Chemistry. QC Ware. “Now, with decades of theoretical advances by many of the greats in the field, with an extensive campaign by QC Ware to implement this method through new GPU algorithms, and with the adoption of SaaS to enable any chemist to deal with this power, we have probably just had enough for this field are used routinely to solve industrial chemical design problems.

Promethium is implemented in an easy-to-use interface utilizing a number of prebuilt workflows that organize calculations to predict the main properties of chemical systems. This workflow directly predicts properties such as molecular geometry, conformational landscape, chemical reaction pathways, and catalytic performance indicators.

QC Ware has run a private beta, and Promethium is now generally available on AWS Marketplace. To learn more about Promethium, join the virtual launch event on May 2, 2023, and visit promethium.qcware.com.