期刊
RSC MEDICINAL CHEMISTRY
卷 12, 期 3, 页码 384-393出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0md00353k
关键词
-
资金
- Global Health Innovative Technology Fund (GHIT)
An innovative pre-competitive virtual screening collaboration was used to validate and optimize a compound for visceral leishmaniasis, expanding the chemical structure and improving activity and selectivity through structure-activity relationship analysis.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据