Dataset Information

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

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.

SUBMITTER: Akao Y

PROVIDER: S-EPMC8130605 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Publications

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

Akao Yuichiro Y Canan Stacie S Cao Yafeng Y Condroski Kevin K Engkvist Ola O Itono Sachiko S Kaki Rina R Kimura Chiaki C Kogej Thierry T Nagaoka Kazuya K Naito Akira A Nakai Hiromi H Pairaudeau Garry G Radu Constantin C Roberts Ieuan I Shimada Mitsuyuki M Shum David D Watanabe Nao-Aki NA Xie Huanxu H Yonezawa Shuji S Yoshida Osamu O Yoshida Ryu R Mowbray Charles C Perry Benjamin B

RSC medicinal chemistry 20210121 3

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 hi ...[more]

PMID: 34041487

Dataset Information

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

Publications

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

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