Riniker, Sereina, Landrum, Gregory, Montanari, Floriane, Villalba, Santiago D., Clark, Julie, Jansen, Hanneke, Walters, Patrick and Shelat, Anang A. (2017) Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria. F1000Research, 6. p. 1136. ISSN 2046-1402

Abstract

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.

Item Type:	Article
Date Deposited:	07 Aug 2025 00:45
Last Modified:	07 Aug 2025 00:45
URI:	https://oak.novartis.com/id/eprint/33253