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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: Large-scale virtual screening on public cloud resources with Apache Spark

Fig. 1

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

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