Journal article
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...
Expand abstract
- Publication status:
- Not Published
- Peer review status:
- Not peer reviewed
- Version:
- Author's Original
Actions
Access Document
- Files:
-
-
(pdf, 2.0MB)
-
- Publisher copy:
- 10.26434/chemrxiv.8100203
Why is the content I wish to access not available via ORA?
Bibliographic data (the information relating to research outputs) and full-text items (e.g. articles, theses, reports, etc.) arrive in ORA from several different sources. Unfortunately we are not able to make available the full-text for every research output.
Please contact the ORA team (
) if you have queries regarding unavailable content OR if you are aware of a full-text copy we can make available.
) if you have queries regarding unavailable content OR if you are aware of a full-text copy we can make available.
Content may be unavailable for the following four reasons
-
Version unsuitable
-
We have not obtained a suitable full-text for a given research output. See this page for more information.
-
Recently completed
-
Sometimes content is held in ORA but is unavailable for a fixed period of time to comply with the policies and wishes of rights holders.
-
Permissions
-
All content made available in ORA should comply with relevant rights, such as copyright. See this page for more information.
-
Clearance
-
Some thesis volumes scanned as part of the digitisation scheme funded by Dr Leonard Polonsky are currently unavailable due to sensitive material or uncleared third-party copyright content. We are attempting to contact authors whose theses are affected.
Alternative access to the full-text
You may be able to access the full-text directly from the publisher's website using the 'Publisher Copy' link in the 'Links & Downloads' box from a research output's ORA record page. This method may require an institutional or individual subscription to the journal/resource.
Authors
Bibliographic Details
- 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
Item Description
- Keywords:
Terms of use
- Copyright holder:
- Leung et al.
- Copyright date:
- 2019
If you are the owner of this record, you can report an update to it here: Report update to this record