Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.,ChemMedChem

当前位置： X-MOL 学术 › ChemMedChem › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.
ChemMedChem ( IF 3.6 ) Pub Date : 2017-08-23 , DOI: 10.1002/cmdc.201700303
Michael Withnall ₁ , Hongming Chen ₂ , Igor V Tetko _{1,

3,

4}

Affiliation

A matched molecular pair (MMP) analysis was used to examine the change in melting point (MP) between pairs of similar molecules in a set of ∼275k compounds. We found many cases in which the change in MP (ΔMP) of compounds correlates with changes in functional groups. In line with the results of a previous study, correlations between ΔMP and simple molecular descriptors, such as the number of hydrogen bond donors, were identified. In using a larger dataset, covering a wider chemical space and range of melting points, we observed that this method remains stable and scales well with larger datasets. This MMP-based method could find use as a simple privacy-preserving technique to analyze large proprietary databases and share findings between participating research groups.

中文翻译：

大熔点数据集的匹配分子对分析：大数据视角。

匹配分子对 (MMP) 分析用于检查一组 ~275k 化合物中相似分子对之间熔点 (MP) 的变化。我们发现许多情况下化合物的 MP (ΔMP) 变化与官能团的变化相关。根据之前的研究结果，确定了 ΔMP 和简单分子描述符（例如氢键供体的数量）之间的相关性。在使用更大的数据集、覆盖更广泛的化学空间和熔点范围时，我们观察到该方法保持稳定，并且可以很好地适应更大的数据集。这种基于 MMP 的方法可以用作一种简单的隐私保护技术来分析大型专有数据库并在参与的研究小组之间共享研究结果。

更新日期：2017-08-23

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11