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A Combined Computational Methodology for the Discovery of Hit Compounds with Putative Insect Repellency Properties
ChemMedChem ( IF 3.4 ) Pub Date : 2022-06-26 , DOI: 10.1002/cmdc.202200271
Eftichia Kritsi 1, 2 , Panagiota G V Liggri 1, 3 , Evgenia C V Stamati 1, 3 , Katerina E Tsitsanou 1 , Spyros E Zographos 1 , Antonios Michaelakis 4 , Dimitrios Papachristos 4 , Panagiotis Zoumpoulakis 1, 2
Affiliation  

An ounce of prevention: The current study aims to contribute toward the discovery of improved insect repellents. For this scope, a combined virtual screening methodology, including in silico techniques, was performed to identify potential hits. The results indicated five compounds with insect repellent activity in comparison with untreated hand. All selected compounds can be exploited for further hit to lead optimization process.

中文翻译:

用于发现具有假定驱虫特性的热门化合物的组合计算方法

一盎司的预防:目前的研究旨在为发现改进的驱虫剂做出贡献。对于这个范围,执行了一种组合的虚拟筛选方法,包括计算机技术,以识别潜在的命中。结果表明,与未经处理的手相比,五种化合物具有驱虫活性。所有选定的化合物都可以用于进一步的先导优化过程。
更新日期:2022-06-26
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