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SuCOS is better than RMSD for evaluating fragment elaboration and docking poses

Abstract:

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Not peer reviewed
Version:
Author's Original

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Publisher copy:
10.26434/chemrxiv.8100203

Authors


Von Delft, F More by this author
Brennan, P More by this author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Statistics
Oxford college:
Green Templeton College
ORCID:
0000-0003-1731-8405
Publication date:
2019-05-10
DOI:
Pubs id:
pubs:997913
URN:
uri:6b325c98-7930-4f4f-902e-32d510e3fa8b
UUID:
uuid:6b325c98-7930-4f4f-902e-32d510e3fa8b
Local pid:
pubs:997913
Keywords:

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