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Plane of best fit: a novel method to characterize the three-dimensionality of molecules.

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.

SUBMITTER: Firth NC

PROVIDER: S-EPMC3477823 | biostudies-other | 2012 Oct

REPOSITORIES: biostudies-other

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Plane of best fit: a novel method to characterize the three-dimensionality of molecules.

Firth Nicholas C NC Brown Nathan N Blagg Julian J

Journal of chemical information and modeling 20120926 10

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 ...[more]

PMID: 23009689

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