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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5271572/ https://www.ncbi.nlm.nih.gov/pubmed/28024401 http://dx.doi.org/10.1021/acs.jcim.6b00565 |