原子排序搜索小分子。
Searching for Small Molecules with an Atomic Sort.
机构信息
Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA, 92093, USA.
Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography, University of California, San Diego, La Jolla, CA, 92093-0204, USA.
出版信息
Angew Chem Int Ed Engl. 2020 Jan 13;59(3):1144-1148. doi: 10.1002/anie.201911862. Epub 2019 Dec 2.
Abstract
The discovery of biologically active small molecules requires sifting through large amounts of data to identify unique or unusual arrangements of atoms. Here, we develop, test and evaluate an atom-based sort to identify novel features of secondary metabolites and demonstrate its use to evaluate novelty in marine microbial and sponge extracts. This study outlines an important ongoing advance towards the translation of autonomous systems to identify, and ultimately elucidate, atomic novelty within a complex mixture of small molecules.
摘要
生物活性小分子的发现需要筛选大量数据，以识别原子的独特或不寻常排列。在这里，我们开发、测试和评估了一种基于原子的排序方法，以识别次生代谢产物的新特征，并展示了其在评估海洋微生物和海绵提取物新颖性方面的应用。本研究概述了朝着自主系统识别和最终阐明小分子复杂混合物中原子新颖性的方向迈出的重要一步。
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