.png){kind=icon}
.png){kind=icon}
Return
Quantifying Molecular Flexibility Using Crystallographically Accessible Conformational Space
.png){kind=icon}
PRE
AI
DOI：10.1021/acs.jcim.5c02976.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
New informatics-based molecular descriptors are introduced that provide numeric measures of the crystallographically accessible conformational space (determined by rotamers and rings) of small organic molecules. The measures are based on observed small organic molecule crystal structures in the Cambridge Structural Database (CSD). The continuous measures provide a quantitative assessment of the rotatability of covalent bonds in molecules in the context of crystal structures, which are traditionally classified in a discrete binary way, either as rotatable or as completely non-rotatable. Two ensemble combinations of such rotatability scores are introduced. The ensemble scores adjust for molecular topology and provide upper and lower bounds for the size of the configuration space accessible to a molecule in the context of a crystal structure. The accessible molecular configuration space is fundamental to understanding molecular flexibility.
Keywords:
BINDING
Journal
IF:
5.3
Papers:
9.1K
Citations:
4.0W