Published January 28, 2022
| Version v1
Dataset
Open
Benchmark set inputs for absolute binding free energy calculations of fragment optimisations
Authors/Creators
- 1. The University of Oxford, Department of Biochemistry, South Parks Road, Oxford, UK, OX1 3QU
- 2. Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, 88397 Biberach an de Riß, Germany
Description
Supplementary Information: "Evaluating the use of absolute binding free energy in the fragment optimization process"
Provided here are the various scripts, input files, and results necessary to reproduce the outcomes of the above mentioned publication. Please see the provided README.md files for further information on the contents of this dataset.
Files
fragment-opt-abfe-benchmark-1.0.0.zip
Files
(204.8 MB)
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md5:77a94e39b8beac33abc1852a5638215c
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