Conference item : Abstract
SuCOS: A pharmacophoric-shape overlap metric for comparing binding modes
- Abstract:
-
One of the fundamental assumptions of hit-to-lead fragment-based drug discovery is that the binding mode of the fragment will be structurally conserved upon synthetic elaboration. Indeed, this was borne out by a recent survey of the X-ray crystal structures of fragments and elaborated-fragments by Malhotra and Karanicolas. Hence, during virtual screening of elaborated molecules, it is reasonable to keep only those screened molecules that retain the crystallographically observed binding mode. ...
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- Publication status:
- Published
- Peer review status:
- Reviewed (other)
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Bibliographic Details
- Publisher:
- American Chemical Society
- Publication date:
- 2019-03-31
- Event title:
- ACS 2019 Spring National Meeting
- Event location:
- Orlando, FL, USA
- Event website:
- https://www.acs.org/content/acs/en/pressroom/news-room/national-meeting-news-releases-fall-2019.html
- Event start date:
- 2019-03-31
- Event end date:
- 2019-04-04
Item Description
- Language:
-
English
- Keywords:
- Subtype:
-
Abstract
- Pubs id:
-
1046992
- Local pid:
-
pubs:1046992
- Deposit date:
-
2021-07-14
Terms of use
- Copyright holder:
- Leung et al.
- Copyright date:
- 2019
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