Published December 17, 2024
| Version v1
Dataset
Open
OpenFE 2024 Industry Benchmarking Project, Results from Janssen, public sets
Description
OpenFE 2024 Industry Benchmarking Project. Results from systems fragments_mcl1, fragments_t4_lysozyme, waterset_chk1, waterset_hsp90_kung, waterset_taf12, waterset_thrombin, waterset_hsp90_woodhead, waterset_scytalone_dehydratase, waterset_urokinase. OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/IndustryBenchmarks2024
Files
fragments_mcl1.zip
Files
(8.4 GB)
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md5:7d74e54b7e6ed68229a524922fff898b
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1.1 GB | Preview Download |
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md5:c35a3d814b061a21581b57cbdf5b42bc
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1.1 GB | Preview Download |
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md5:8dc78f8228a52d91bdd960dbd56e5bd0
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1.1 GB | Preview Download |
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md5:a86ad531e44a2a14c8807014bb810ef2
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1.0 GB | Preview Download |
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md5:cb2c7bb45ff774051b8108d405b38983
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310.6 MB | Preview Download |
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md5:0428b0006f75d0de5ee5d209a43685ce
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551.8 MB | Preview Download |
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md5:7e9083494c46062ce571d3f0f17a2695
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622.1 MB | Preview Download |
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md5:964bcf76da32867c13345b266add9715
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2.3 GB | Preview Download |
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md5:4dd271df4144a1541b288090e8afd29e
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310.5 MB | Preview Download |