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Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor

Abstract:

A new molecular descriptor, nConf20, based on chemical connectivity, is presented which captures the accessible conformational space of a molecule. Currently the best available 2-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...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

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Publisher copy:
10.1021/acs.jcim.6b00565

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Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
More by this author
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Chemical Information and Modeling Journal website
Volume:
56
Issue:
12
Pages:
2347–2352
Publication date:
2016-11-23
Acceptance date:
2016-11-23
DOI:
EISSN:
1549-960X
ISSN:
1549-9596
Pubs id:
pubs:661783
URN:
uri:836e76ec-7558-4369-bc55-091e8a1cab87
UUID:
uuid:836e76ec-7558-4369-bc55-091e8a1cab87
Local pid:
pubs:661783
Keywords:

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