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Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor
[Image: see text] 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...
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| Udgivet i: | J Chem Inf Model |
|---|---|
| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American Chemical
Society
2016
|
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5271572/ https://ncbi.nlm.nih.gov/pubmed/28024401 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.6b00565 |
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