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, 2016ACS Publications
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 …
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
以上显示的是最相近的搜索结果。 查看全部搜索结果