Journal article
SuCOS is better than RMSD for evaluating fragment elaboration and docking poses
- Abstract:
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One of the fundamental assumptions of fragment-based drug discovery is that the fragment’s binding mode will be conserved upon elaboration into larger compounds. The most common way of quantifying binding mode similarity is Root Mean Square Deviation (RMSD), but Protein Ligand Interaction Fingerprint (PLIF) similarity and shape-based metrics are sometimes used. We introduce SuCOS, an open-source shape and chemical feature overlap metric. We explore the strengths and weaknesses of RMSD, PLIF s...
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- Publication status:
- Not published
- Peer review status:
- Not peer reviewed
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(Author's original, pdf, 2.0MB)
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- Publisher copy:
- 10.26434/chemrxiv.8100203
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Authors
Bibliographic Details
- Publication date:
- 2019-05-10
- DOI:
- Source identifiers:
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997913
Item Description
- Keywords:
- Pubs id:
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pubs:997913
- UUID:
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uuid:6b325c98-7930-4f4f-902e-32d510e3fa8b
- Local pid:
- pubs:997913
- Deposit date:
- 2019-05-15
Terms of use
- Copyright holder:
- Leung et al
- Copyright date:
- 2019
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