OpenFE 2024 Industry Benchmarking Project, Results from Bayer
收藏Zenodo2024-12-11 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.14364428
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OpenFE 2024 Industry Benchmarking Project, Results from systems:
Bayer macrocycles: brd4
Charge annih: IRAK4 s2, IRAK4 S3
misc: HIV1 protease
scaffold hopping: BACE1
waterset: brd4
OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/IndustryBenchmarks2024
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Zenodo创建时间：
2024-12-11
