The essential roles of chemistry in high-throughput screening triage.
The essential roles of chemistry in high-throughput screening triage.
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DOI：
10.4155/fmc.14.60
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发表时间：
2014-07
影响因子：
4.2
通讯作者：
Walters MA
中科院分区：
文献类型：
--
作者：
Dahlin JL;Walters MA
越来越明显的是，学术高通量筛选 (HTS) 和虚拟 HTS 分类由于缺乏接受过早期药物发现化学艺术和科学培训的科学家而受到困扰。许多最近的出版物报道了通过筛选最有可能是人工制品或混杂的生物活性化合物而发现的化合物，并且这些结果并未纳入先前研究的背景中。我们认为，要使 HTS 取得最大成功，生物学家和药物化学家之间必须尽早建立伙伴关系。他们的综合技能对于设计稳健的检测方法和高效的工作流程是必要的，这些检测方法和工作流程将消除检测伪影、误报、混杂的生物活性化合物和棘手的筛选结果，最终使项目有更好的机会识别真正有用的化学物质。药物化学、化学信息学和纯化科学（分析化学）方面的专业知识可以通过快速排除这些有问题的化学类型来增强 HTS 后的分类过程，同时优先考虑更有前景的化学物质进行后续测试。只有当生物学家和化学家有效合作时，高温超导才能充分发挥其潜力。
It is increasingly clear that academic high-throughput screening (HTS) and virtual HTS triage suffers from a lack of scientists trained in the art and science of early drug discovery chemistry. Many recent publications report the discovery of compounds by screening that are most likely artifacts or promiscuous bioactive compounds, and these results are not placed into the context of previous studies. For HTS to be most successful, it is our contention that there must exist an early partnership between biologists and medicinal chemists. Their combined skill sets are necessary to design robust assays and efficient workflows that will weed out assay artifacts, false positives, promiscuous bioactive compounds and intractable screening hits, efforts that ultimately give projects a better chance at identifying truly useful chemical matter. Expertise in medicinal chemistry, cheminformatics and purification sciences (analytical chemistry) can enhance the post-HTS triage process by quickly removing these problematic chemotypes from consideration, while simultaneously prioritizing the more promising chemical matter for follow-up testing. It is only when biologists and chemists collaborate effectively that HTS can manifest its full promise.
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