OpenFE 2024 Industry Benchmarking Project, Results from Bayer
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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
