期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 52, 期 10, 页码 2516-2525出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci300293f
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资金
- Institute of Cancer Research
- Cancer Research UK [C309/A8274]
- Cancer Research UK [11566] Funding Source: researchfish
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.
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