Plane of Best Fit: A Novel
Method to Characterize the Three-Dimensionality of Molecules
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Abstract
We describe a computational method, plane of best fit
(PBF), to quantify and characterize the 3D character of molecules.
This method is rapid and amenable to analysis of large diverse data
sets. We compare PBF with alternative literature methods used to assess
3D character and apply the method to diverse data sets of fragment-like,
drug-like, and natural product compound libraries. We show that exemplar
fragment libraries underexploit the potential of 3D character in fragment-like
chemical space and that drug-like molecules in the libraries examined
are predominantly 2D in character