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. 2016 Oct 24;7:13196. doi: 10.1038/ncomms13196

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Copyright © 2016, The Author(s)

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(a) Core skeletons of 16 natural product-like pyrimidodiazepine- or pyrimidine-containing polyheterocycles. (b) Overlay of energy-minimized conformers of 16 core skeletons aligned by the pyrimidine substructure. (c) PMI plot. The 3D molecular shape of pDOS library (red squares) was quantitatively compared with that of 15 FDA-approved drugs embedded with pyrimidine moiety (blue squares) and 71 bioactive natural products (grey dots).