While it is possible to recruit tens of thousands of CPUs (or more) in the cloud, Gigadock and Gigadock 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 are facing time and computational constraints for your docking calculations. This innovative tool combines a smart combination of docking and shape similarity, allowing it to approximate the docking algorithm while maintaining almost identical hit performance to Gigadock. By utilizing Gigadock Warp, you can save valuable time and computational resources while still achieving accurate and reliable docking results.

Gigadock Warp is an intelligent docking approximation method at a fraction of the cost of conventional docking approach. Gigadock Warp achieves this by using FastROCS™ to identify molecules likely to score well (based on their 3D similarity to poses that score well in an initial trial docking) and then doing a full docking of the molecules that FastROCS identifies.

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

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

With the available Orion Commercial Compound Library Collections, you easily can search and analyze more than 9 billion stereoenumerated readily available compounds on a unified platform. Available vendors include Enamine, WuXi, Mcule, and Molport.