To meet the challenges of CSP, OpenEye offers a custom CSP solution that is built on our cloud-native platform Orion. At each stage of the study, we have developed novel methods for parallelizing the problem, enabling us to exploit the massive scaling afforded by Amazon Web Services. In addition to ranking crystal structures by energy, we can calculate the entropic contribution to crystal stability at the QM level of theory, and thereby rank the crystal structures at finite temperature. Furthermore, we can apply a variety of force field and QM energy models within the study for varying levels of accuracy and scope.
Traditional approaches to CSP of a drug molecule can take weeks to months. A major bottleneck in these approaches is the use of periodic QM lattice calculations (e.g. plane-wave density-functional theory), which are not very parallelizable and scale poorly.
OpenEye’s novel approach for optimizing crystal structures using QM energy models is highly parallelizable and scalable to hundreds of thousands of processors. Utilizing this approach, we are able to perform CSP on drug-like molecules within the wall clock time of a few days, enabling the exploration of a variety of ideas for optimizing drug molecule formulation within a reasonable amount of time. Assessing the polymorph risk of a drug early in the drug development process can save time and effort down the pipeline.
In an effort to evaluate our methodology, we have performed several successful blind challenges in collaboration with GSK on drug-like molecules in various stages of clinical trials.
To find out how a collaboration with OpenEye could help with your CSP and drug formulation needs and to explore completing a CSP project with OpenEye, contact us at email@example.com