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Home > Scientific articles
Jan 2021
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Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis

RSC Medicinal Chemistry

by Akao Y, Canan S, Cao Y, Condroski K, Engkvist O, Itono S, Kaki R, Kimura C, Kogej T, Nagaoka K, Naito A, Nakai H, Pairaudeau G, Radu C, Roberts I, Shimada M, Shum D, Watanabe N, Xie H, Yonezawa S, Yoshida O, Yoshida R, Mowbray C, Perry B. RSC Medicinal Chemistry  2021. doi: 10.1039/D0MD00353K

Summary: Since 2012, DNDi has tested over 2.2 million compounds in high throughput high content screening against kinetoplastid parasites in the search for novel small molecules as starting points for drug discovery campaigns. To improve the efficiency of triaging the results, the NTD drug discovery booster was created, a pre-competitive virtual screening model comprising key players from pharmaceutical R&D. In silico probing of five proprietary pharmaceutical company libraries enabled rapid expansion of an imidazo[1,2-a]pyridine screening hit for visceral leishmaniasis. Subsequent hit optimization informed by the structure–activity relationship enabled by this virtual screening allowed thorough investigation of the pharmacophore, opening avenues for further improvement and optimization of the chemical series.

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Drug discovery Visceral leishmaniasis

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