Journal
RSC MEDICINAL CHEMISTRY
Volume 12, Issue 3, Pages 384-393Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0md00353k
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Funding
- Global Health Innovative Technology Fund (GHIT)
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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.
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