2012/09/26 by Nicholas C. Firth, Nathan Brown, Julian Blagg · 1 voice · 1 citation
Biochemistry, Genetics and Molecular Biology · Computer Science · Medicine · #Computational Drug Discovery Methods #Microbial Natural Products and Biosynthesis #Protein Structure and Dynamics
paper · doi:10.1021/ci300293f
openalex publication_date 2012/09/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/10
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 and that drug-like molecules in the libraries examined are predominantly 2D in character.