Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria.
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ABSTRACT:
SUBMITTER: Riniker S
PROVIDER: S-EPMC5580409 | biostudies-literature | 2017
REPOSITORIES: biostudies-literature
Publications
Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria.
Riniker Sereina S Landrum Gregory A GA Montanari Floriane F Villalba Santiago D SD Maier Julie J Jansen Johanna M JM Walters W Patrick WP Shelat Anang A AA
F1000Research 20170717
The first challenge in the 2014 competition launched by the Teach-Discover-Treat (TDT) initiative asked for the development of a tutorial for ligand-based virtual screening, based on data from a primary phenotypic high-throughput screen (HTS) against malaria. The resulting Workflows were applied to select compounds from a commercial database, and a subset of those were purchased and tested experimentally for anti-malaria activity. Here, we present the two most successful Workflows, both using ma ...[more]
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