Published July 21, 2022
| Version v1
Dataset
Open
Results for blind docking Tocriscreen 2.0 compounds against AlphaFold2 structural modules of human and parasite proteins
Authors/Creators
- 1. University of Wisconsin-Madison
Description
Docking (GNINA 1.0) of 1280 Tocriscreen 2.0 compounds against >4000 AlphaFold structures from humans and the parasitic nematode Brugia malayi.
Results are provided as Pickle objects or GZipped CSVs.
Tuned machine learning models (random forest and XGBoost) are also included for classifying actives/decoys.
Files
Files
(25.1 GB)
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md5:bf63a9e36c776443d9664384933d63a3
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13.4 GB | Download |
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md5:a1f57a84bb73b2048e40b755dad14fb9
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33.0 MB | Download |
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md5:26922289efbd9a0287e635b3ce11c269
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144.5 MB | Download |
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md5:83b681dd641660bf03323d96ba78a30a
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129.5 MB | Download |
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md5:089fd28d11929397f0a03e4eee629ffb
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557.3 MB | Download |
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md5:09713aaf667b048f3451e600610385f7
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10.8 GB | Download |