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- W4386823632 abstract "Identifying innovative fragments for drug design can help medicinal chemistry address new targets and overcome the limitations of the classical molecular series. By deconstructing molecules into ring fragments (RFs, consisting of ring atoms plus ring-adjacent atoms) and acyclic fragments (AFs, consisting of only acyclic atoms), we find that public databases of molecules (i.e., ZINC and PubChem) and natural products (i.e., COCONUT) contain mostly RFs and AFs of up to 13 atoms. We also find that many RFs and AFs are enriched in bioactive vs inactive compounds from ChEMBL. We then analyze the generated database GDB-13s, which enumerates 99 million possible molecules of up to 13 atoms, for RFs and AFs resembling ChEMBL bioactive RFs and AFs. This analysis reveals a large number of novel RFs and AFs that are structurally simple, have favorable synthetic accessibility scores, and represent opportunities for synthetic chemistry to contribute to drug innovation in the context of fragment-based drug discovery." @default.
- W4386823632 created "2023-09-19" @default.
- W4386823632 creator A5040848839 @default.
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- W4386823632 date "2023-09-18" @default.
- W4386823632 modified "2023-09-26" @default.
- W4386823632 title "Expanding Bioactive Fragment Space with the Generated Database GDB-13s" @default.
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- W4386823632 doi "https://doi.org/10.1021/acs.jcim.3c01096" @default.
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