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JOURNAL ARTICLE
RESEARCH SUPPORT, NON-U.S. GOV'T
Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor.
Journal of Chemical Information and Modeling 2016 December 28
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.
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