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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 2018 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
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