Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2017 Mar 6;9:15. doi: 10.1186/s13321-017-0204-4

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© The Author(s) 2017

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

PMC Copyright notice

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