Lee Sanghoon, van Santen Jeffrey A, Farzaneh Nima, Liu Dennis Y, Pye Cameron R, Baumeister Tim U H, Wong Weng Ruh, Linington Roger G
Department of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, British Columbia V5A 1S6, Canada.
Unnatural Products Inc., 2161 Delaware Avenue Suite A, Santa Cruz, California 95060, United States.
ACS Cent Sci. 2022 Feb 23;8(2):223-234. doi: 10.1021/acscentsci.1c01108. Epub 2022 Jan 24.
Few tools exist in natural products discovery to integrate biological screening and untargeted mass spectrometry data at the library scale. Previously, we reported Compound Activity Mapping as a strategy for predicting compound bioactivity profiles directly from primary screening results on extract libraries. We now present NP Analyst, an open online platform for Compound Activity Mapping that accepts bioassay data of almost any type, and is compatible with mass spectrometry data from major instrument manufacturers via the mzML format. In addition, NP Analyst will accept processed mass spectrometry data from the MZmine 2 and GNPS open-source platforms, making it a versatile tool for integration with existing discovery workflows. We demonstrate the utility of this new tool for both the dereplication of known compounds and the discovery of novel bioactive natural products using a challenging low-resolution antimicrobial bioassay data set. This new platform is available at www.npanalyst.org.
在天然产物发现领域，几乎没有工具能够在文库规模上整合生物筛选和非靶向质谱数据。此前，我们报道了化合物活性图谱，作为一种直接从提取物文库的初步筛选结果预测化合物生物活性谱的策略。我们现在推出NP Analyst，这是一个用于化合物活性图谱的开放在线平台，它接受几乎任何类型的生物测定数据，并通过mzML格式与主要仪器制造商的质谱数据兼容。此外，NP Analyst将接受来自MZmine 2和GNPS开源平台的处理后质谱数据，使其成为与现有发现工作流程集成的通用工具。我们使用具有挑战性的低分辨率抗菌生物测定数据集，证明了这个新工具在已知化合物去重复和新型生物活性天然产物发现方面的效用。这个新平台可在www.npanalyst.org上获取。
