F1000Research
F1000Research
5 years ago

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria [version 1; referees: 2 approved]

Santiago D. Villalba, W. Patrick Walters, Floriane Montanari, Gregory A. Landrum, Sereina Riniker, Anang A. Shelat, Johanna M. Jansen, Julie Maier
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 machine-learning approaches, and report the results for the 114 compounds tested in the follow-up screen. Excluding the two known anti-malarials quinidine and amodiaquine and 31 compounds already present in the primary HTS, a high hit rate of 57% was found.

Publisher URL: https://f1000research.com/articles/6-1136/v1

DOI: 10.12688/f1000research.11905.1

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