- 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...
Expand abstract - Publication status:
- Not Published
- Peer review status:
- Not peer reviewed
- Version:
- Author's Original
- Files:
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(pdf, 2.0mb)
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- Publisher copy:
- 10.26434/chemrxiv.8100203
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- Publication date:
- 2019-05-10
- DOI:
- Pubs id:
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pubs:997913
- URN:
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uri:6b325c98-7930-4f4f-902e-32d510e3fa8b
- UUID:
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uuid:6b325c98-7930-4f4f-902e-32d510e3fa8b
- Local pid:
- pubs:997913
- Keywords:
- Copyright holder:
- Leung et al.
- Copyright date:
- 2019
Journal article
SuCOS is better than RMSD for evaluating fragment elaboration and docking poses
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