Downloading
- All of Binding MOAD
- The number of biounits has gotten very large so we have split them into two files (every_part_a.zip and every_part_b.zip), please download both files to get the complete set.
- Biounits (part_a)
- Biounits (part_b)
- Binding data
- (only those w/ binding data)
- Biounits
- Binding data
- Non-redundant MOAD
- (leaders only)
- Biounits
- Binding data
- (only those w/ binding data)
- Biounits
- Binding data
- Only the new 2020 data
- Biounits
- Binding data
- HiQ set (Subset of structures setup for docking and scoring.)
- Reference: CSAR Benchmark Exercise of 2010: Selection of the Protein-Lgand Complexes. James B. Dunbar, Jr., Richard D. Smith, Chao-Yie Yang, Peter Man-Un Ung, Katrina W. Lexa, Nickolay A. Khazanov, Jeanne A. Stuckey, Shaomeng Wang, and Heather A. Carlson. (2011) Journal of Chemical Information and Modeling. 51 (9), 2036-2046
- CSAR-NRC HiQ set
- CSAR-NRC HiQ Update
- Protein Flexibility Dataset
- Reference: Inherent versus Induced Protein Flexibility: Comparisons within and between apo and holo structures. Jordan J. Clark, Mark L. Benson, Richard D. Smith, and Heather A. Carlson. (2019) PLOS Computational Biology 15 (1), e1006705.
- flexibility_dataset.tar.gz
- Dataset from Binding Site Prediction Paper
- Reference: A Benchmark Study of Predicting Binding Sites from Apo vs. Bound Protein Structures. Jordan J. Clark, Zachary J. Orban, and Heather A. Carlson. To Be Submitted.
- LBSp_dataset.tar.gz