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Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis

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Abstract

An innovative pre-competitive virtual screening collaboration was engaged to validate and subsequently explore an imidazo[1,2-a]pyridine screening hit for visceral leishmaniasis. In silico probing of five proprietary pharmaceutical company libraries enabled rapid expansion of the hit chemotype, alleviating initial concerns about the core chemical structure while simultaneously improving antiparasitic activity and selectivity index relative to the background cell line. 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.

Graphical abstract: Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis

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Article information


Submitted
16 Oct 2020
Accepted
18 Nov 2020
First published
21 Jan 2021

This article is Open Access

RSC Med. Chem., 2021, Advance Article
Article type
Research Article

Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis

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

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