3 Works

Drug Design Data Resource Grand Challenge 2015 Dataset: MAP4K4 - Mitogen-activated protein kinase kinase kinase kinase 4

Drug Design Data Resource (D3R)
As detailed elsewhere [Symon Gathiaka, Shuai Liu, Michael Chiu, Jeanne A Stuckey, You Na Kang, Huanwang Yang, Stephen K. Burley, W. Patrick Walters, Jim Delproposto, Ginger Kubish, James B. Dunbar, Jr., Heather A. Carlson, Rommie E. Amaro, Victoria A. Feher and Michael K. Gilson. D3R Grand Challenge 2015: Evaluation of Protein-Ligand Pose and Affinity Predictions. JCAMD, 2016, (in press)], the MAP4K4 dataset was contributed by Genentech, Inc., and comprises 30 crystal structures of the enzyme’s...

Drug Design Data Resource Grand Challenge 2015 Dataset: HSP90 - Heat shock protein 90

Drug Design Data Resource (D3R)
As detailed elsewhere [Symon Gathiaka, Shuai Liu, Michael Chiu, Jeanne A Stuckey, You Na Kang, Huanwang Yang, Stephen K. Burley, W. Patrick Walters, Jim Delproposto, Ginger Kubish, James B. Dunbar, Jr., Heather A. Carlson, Rommie E. Amaro, Victoria A. Feher and Michael K. Gilson. D3R Grand Challenge 2015: Evaluation of Protein-Ligand Pose and Affinity Predictions. JCAMD, 2016, (in press)], the HSP90 dataset is based on enzyme inhibition data contributed by Abbvie Pharmaceuticals to CSAR, D3R’s...

Drug Design Data Resource Grand Challenge 2 Dataset: FXR - Farnesoid X receptor

Drug Design Data Resource (D3R)
The Farnesoid X receptor (FXR) dataset, contributed by Roche, comprises 36 co-crystal structures of FXR with chemically varied ligands, one apo structure, and 102 IC50s measured with a Scintillation Proximity Assay. Among these compounds, 96 belong to four chemical series (benzimidazoles, isoxazoles, spiros and sulfonamides) and six are classified as miscellaneous. For 92 of the compounds, IC50 values range from 0.000335 to 62.37 μM, while the remaining ten IC50s are greater than 100 μM. Some...

Registration Year

  • 2016
    2
  • 2017
    1

Resource Types

  • Dataset
    3