D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative bin...
D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
About this item
Full title
Author / Creator
Parks, Conor D. , Gaieb, Zied , Chiu, Michael , Yang, Huanwang , Shao, Chenghua , Walters, W. Patrick , Jansen, Johanna M. , McGaughey, Georgia , Lewis, Richard A. , Bembenek, Scott D. , Ameriks, Michael K. , Mirzadegan, Tara , Burley, Stephen K. , Amaro, Rommie E. , Gilson, Michael K. and Rutgers Univ., Piscataway, NJ (United States)
Publisher
Cham: Springer International Publishing
Journal title
Language
English
Formats
Publication information
Publisher
Cham: Springer International Publishing
Subjects
More information
Scope and Contents
Contents
The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and affinity challenges. Herein, we report on the results of Grand Challenge 4 (GC4). GC4 focused on proteins beta secretase 1 and Cathepsin S, and was run in an analogous manner to prior challenges. In St...
Alternative Titles
Full title
D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
Authors, Artists and Contributors
Author / Creator
Gaieb, Zied
Chiu, Michael
Yang, Huanwang
Shao, Chenghua
Walters, W. Patrick
Jansen, Johanna M.
McGaughey, Georgia
Lewis, Richard A.
Bembenek, Scott D.
Ameriks, Michael K.
Mirzadegan, Tara
Burley, Stephen K.
Amaro, Rommie E.
Gilson, Michael K.
Rutgers Univ., Piscataway, NJ (United States)
Identifiers
Primary Identifiers
Record Identifier
TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_7261493
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_7261493
Other Identifiers
ISSN
0920-654X
E-ISSN
1573-4951
DOI
10.1007/s10822-020-00289-y
