Fig. 1
From: Large-scale virtual screening on public cloud resources with Apache Spark
SBVS pipeline in Spark-VS. This example pipeline reads a molecular library in SDF format, docks it against a target receptor and returns the 10 top-scoring molecules. The dock primitive takes as parameters a receptor structure in the OEDocking TK binary format, a scoring method and a search resolution for the underlying docking software. In addition, the saveAsTextFile primitive is used to checkpoint all of the poses after the docking phase. This is a best practice as docking is time consuming