A new molecular descriptor, nConf20, based on chemical connectivity, is presented which captures the accessible conformational space of a molecule. Currently the best available two-dimensional descriptors for quantifying the flexibility of a particular molecule are the rotatable bond count (RBC) and the Kier flexibility index. We present a descriptor which captures this information by sampling the conformational space of a molecule using the RDKit conformer generator. Flexibility has previously been identified as a key feature in determining whether a molecule is likely to crystallize or not. For this application, nConf20 significantly outperforms previously reported single-variable classifiers and also assists rule-based analysis of black-box machine learning classification algorithms.

译文

:提出了一种基于化学连接性的新分子描述子nConf20,该描述子捕获了分子可访问的构象空间。当前,用于量化特定分子的柔韧性的最佳可用二维描述符是可旋转键数(RBC)和Kier柔韧性指数。我们提供了一个描述符,该描述符通过使用RDKit构象异构体生成器对分子的构象空间进行采样来捕获此信息。先前已将柔韧性确定为确定分子是否可能结晶的关键特征。对于此应用程序,nConf20明显优于以前报告的单变量分类器,并且还可以帮助基于规则的黑盒机器学习分类算法分析。

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