Journal article icon

Journal article

Ligity: a non-superpositional, knowledge-based approach to virtual screening

Abstract:

We present Ligity, a hybrid ligand-structure-based, non-superpositional method for virtual screening of large databases of small molecules. Ligity uses the relative spatial distribution of pharmacophoric interaction points (PIPs) derived from the conformations of small molecules. These are compared with the PIPs derived from key interaction features found in protein–ligand complexes and are used to prioritize likely binders. We investigated the effect of generating PIPs using the single lowes...

Expand abstract
Publication status:
Published
Peer review status:
Peer reviewed

Actions


Access Document


Files:
Publisher copy:
10.1021/acs.jcim.8b00779

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Statistics
Oxford college:
Kellogg College
Role:
Author
ORCID:
0000-0003-1388-2252
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Statistics
Oxford college:
Green Templeton College
Role:
Author
ORCID:
0000-0003-1731-8405
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Chemical Information and Modeling Journal website
Volume:
59
Issue:
6
Pages:
2600-2616
Publication date:
2019-05-22
Acceptance date:
2019-05-22
DOI:
ISSN:
1549-9596
Source identifiers:
1001624
Keywords:
Pubs id:
pubs:1001624
UUID:
uuid:0622aab5-e8b6-4c95-90b5-47b68e07c499
Local pid:
pubs:1001624
Deposit date:
2019-05-22

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP