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Speed experiments were performed on PubChem SAID 485290, which contains 341,365 active and inactive molecules (largest dataset). The virtual screen was run once, then the median throughput (in molecule/s) of the five subsequent runs was computed.
Experiments were performed using a single core of an Intel Xeon CPU at 3.50 GHz on a Linux CentOS v6.8 workstation equipped with 64 GB or RAM.
Copyright and License information: 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.
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