Published December 11, 2024
| Version v1
Dataset
Open
OpenFE 2024 Industry Benchmarking Project, Results from ASAP Discovery Consortium
Creators
Description
OpenFE 2024 Industry Benchmarking Project, Results from systems janssen_bace set - ciordia_retro & janssen_bace set - keranen_p2. OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/IndustryBenchmarks2024
Note: The ligands in keranen_p2.zip have been renamed from "36 out" to 36o", when comparing the dg.tsv and ddg.tsv files to experiment, the ligands will need to be renamed back to their original names.
Files
ciordia_retro.zip
Files
(4.8 GB)
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md5:baf17c170eb8cb812963b310e144e005
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3.5 GB | Preview Download |
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md5:ee09b8a1634bdde0c6cd92581a7263c6
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1.3 GB | Preview Download |