Beyond rotatable bond counts: capturing 3D conformational flexibility in a single descriptor
JGP Wicker, RI Cooper - Journal of Chemical Information and …, 2016 - ACS Publications
JGP Wicker, RI Cooper
Journal of Chemical Information and Modeling, 2016•ACS PublicationsA 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 …
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 …
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.
ACS Publications
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