Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 56, Issue 12, Pages 2347-2352Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.6b00565
Keywords
-
Categories
Funding
- EPSRC [EP/L50503/1]
- STFC postgraduate studentship
- Engineering and Physical Sciences Research Council [1378513] Funding Source: researchfish
Ask authors/readers for more resources
A new molecular descriptor, nConf(20), 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, nConf(20) significantly outperforms previously reported single-variable classifiers and also assists rule-based analysis of black-box machine learning classification algorithms.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available