While it is possible to recruit tens of thousands of CPUs (or more) in the cloud, Gigadock and Gigadock Warp within the Orion platform utilize a cost-efficient approach that ensures only necessary instances are running and unused instances are quickly shut down. This approach maximizes cost efficiency, making it an attractive option for those looking to run large-scale docking calculations.

Moreover, the Orion platform has built-in tolerance to instances that may fail or be taken away due to the dynamic nature of Amazon Web Services spot market pricing. In such instances, the pieces of work are retried seamlessly, ensuring that no work is lost or dropped, even at these extreme scales. This means that users can rest assured that their calculations will be completed successfully, without having to worry about the details of managing the cloud infrastructure.

Gigadock is an excellent choice when you require a rigorous docking approach to accurately sample the active site of interest. Gigadock evaluates the docking solely on the complementarity of the molecule to the shape and interactions of the binding site, without any bias towards known active molecules. This approach allows for the discovery of a wider range of new actives, potentially leading to the identification of more diverse and effective compounds for your research.

Gigadock Warp is an ideal choice for situations where you have large databases with computational cost constraint for your docking calculations. This innovative tool combines a smart combination of docking, shape similarity, and machine learning, allowing it to approximate the docking algorithm while maintaining almost identical hit performance to Gigadock. Suitable for searching very large databases, by utilizing Gigadock Warp, you save significant computational cost while still achieving accurate and reliable docking results.

Gigadock Warp is an intelligent machine learning docking method at a fraction of the cost of conventional docking approach. Gigadock Warp achieves this by using a combination of dock scoring (FRED and HYBRID), shape similarity (FastROCS™) and machine learning models to identify top scoring molecules.

An in-house study shows Gigadock Warp can be ~8x-10x  less costly than Gigadock (costs vary widely from target to target)

Gigadock Warp results show significant overlap (~70-90% when docking billions) of the same molecules in the top 10K hit list when compared to Gigadock

With the available ready-to-search Commercial Compound Library Collections in Orion, you easily can search and analyze more than 12 billion stereoenumerated commercially available compounds on a unified platform. Available vendors include Enamine, WuXi, Mcule, Molport, and Liverpool ChiroChem.