Published December 3, 2025
| Version v1
Data paper
Open
On the rise of AI technologies for virtual screening
Description
Here we provide raw data to reproduce results presented in our recent manuscript "On the rise of AI technologies for virtual screening" submitted to JCIM. The data allow to:
- reproduce the ROC curves based on Boltz-2 predictions for all targets of the ULVSH dataset (ZIP)
- analyse the Boltz-2 classifications based on different sets of runtime parameters (XLS)
- explore the structural models predicted by Boltz-2 for all protein-ligand complexes of the ULVSH dataset (pymol sessions, PSE)
Files
boltz2-default.zip
Files
(1.0 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:577143e52c7566ad9da766e8f7939ab8
|
59.3 MB | Download |
|
md5:9836c51fa292a3c29a586dc440793f16
|
172.0 MB | Download |
|
md5:2f209134b9b1128301f5d3638d1f80e1
|
52.2 MB | Download |
|
md5:d27b1f51c3a17a583b35781fde68fb1b
|
78.2 MB | Download |
|
md5:e5aab9a4d8866c0087d3d98c6a9eed85
|
38.9 MB | Download |
|
md5:39cddce3a914366b09e3edaa00e1bfb1
|
325.6 MB | Download |
|
md5:486440381ae72704908273ce9f9dba46
|
50.1 MB | Download |
|
md5:6586642ccf545f232051ebde062310c7
|
77.0 MB | Download |
|
md5:8dafafd23fb58f05412181c90ce9927a
|
49.4 MB | Download |
|
md5:430f9f38b53afceb88e921c1df6375c3
|
98.7 MB | Download |
|
md5:9db2ff8e0f53b856403762130a04dda6
|
11.1 kB | Preview Download |
|
md5:d1c67df7465f4e1c9d11670b4e02f280
|
24.7 kB | Download |
|
md5:1d178cfb3ac29f7cc6a9ecb38b323f3e
|
2.1 kB | Download |
Additional details
Dates
- Submitted
-
2025-12-03Manuscript