QC Ware, a provider of chemistry simulation and machine learning solutions, has announced the release of Promethium, a modern software-as-a-service (SaaS) quantum chemistry platform that is designed to dramatically accelerate pharmaceutical, chemical, and materials discovery.
Promethium's platform offers a range of capabilities that can help companies overcome various challenges in the drug and materials discovery processes, such as understanding how chemical reactions work, investigating drug-protein binding, and learning the interactions between materials and their environment. This intuitive SaaS platform was built for medicinal, organic, inorganic, analytical, and process chemists working throughout the industrial chemical landscape. Additionally, the platform was designed to cater to both chemists without significant computational chemistry training as well as advanced computational chemists, making it accessible to a wide range of users.
“Promethium's exceptional speed, accuracy, and system size capabilities are transformative, bringing about significant improvements in both 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 the world of medicine by enabling companies to discover and launch new drugs more quickly than ever before.”
The core technology is an advanced quantum chemistry toolset that has been specifically designed to make use of the power of flagship NVIDIA GPUs such as the H100 or A100 Tensor Core. Built from the ground up using proprietary algorithms, Promethium provides significantly more accurate predictions compared to simpler force field or coarse-grained models. Thanks to these advanced capabilities, the Promethium toolset can perform computations on diverse chemical systems with about 100 atoms in seconds, as opposed to minutes or hours on legacy codes. On larger systems of about 2,000 atoms, which can currently take days or weeks to simulate with other commercial platforms, Promethium can provide results in just a matter of hours.
Promethium, which runs on Amazon Web Services (AWS), couples the excellent speed of an optimised quantum chemistry engine with the elastic scaling capabilities provided by cloud computing. This means that when Promethium users run batches of simulations involving single molecules or multiple molecules, the program automatically distributes the tasks across a network of computational resources. This allows users without specialised technical expertise to obtain high-quality results that are similar to those obtained from a supercomputer, all within the user-friendly Promethium SaaS environment.
“We see Promethium as possibly a realization of a long-held dream in quantum chemistry: we have known since the early days of quantum mechanics that these equations precisely govern chemistry, but the involved computations have been very difficult to routinely solve,” said Robert Parrish, QC Ware Senior Vice President of Quantum Chemistry. “Now, with decades of theoretical advances by many wonderful people in the field, with an extensive campaign by QC Ware to implement these methods through brand new GPU algorithms, and with SaaS deployment to allow any chemist to handle this power, we might have just enough for this field to be routinely utilized to solve industrial chemical design problems.”
Promethium is deployed within an easy-to-use interface leveraging a number of prebuilt workflows that orchestrate computations to predict key properties of chemical systems. These workflows directly predict such properties as molecular geometries, conformational landscapes, chemical reaction paths, and indicators of catalysis performance.
QC Ware has been running a private beta, and Promethium is now generally available in AWS Marketplace. To learn more about Promethium, join the virtual launch event on May 2nd, 2023, and visit promethium.qcware.com.
