https://github.com/choderalab/thermo-length-learning
database of relative hydration free energies and their variances
Science Score: 23.0%
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Last synced: 9 months ago
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database of relative hydration free energies and their variances
Basic Info
- Host: GitHub
- Owner: choderalab
- Language: Jupyter Notebook
- Default Branch: master
- Size: 40.7 MB
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- Stars: 0
- Watchers: 12
- Forks: 3
- Open Issues: 1
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Created over 6 years ago
· Last pushed over 6 years ago
https://github.com/choderalab/thermo-length-learning/blob/master/
thermo-length-learning ============================== Machine learning of thermodynamic lengths. ### Contains Dataset of relative hydration free energies and variances for pairs of molecules in the freesolv[Freesolv](https://github.com/MobleyLab/FreeSolv) dataset, for pairs of molecules with (0 or 1 unique old heavy atoms) and (0 or 1 unique new heavy atoms). `generate-pairs.ipynb` searches through freesolv to find appropriate pairs, and analysis is performed in `analysis.ipynb`. The intention is that it may be possible to _learn_ the variance of a simulation _a priori_ and use this for intelligent experiment design, using software such as [DiffNet](https://github.com/forcefield/DiffNet). ### Useful References (1) Mobley, D. L., and Guthrie, J. P., "FreeSolv: A database of experimental and calculated hydration free energies, with input files", Journal of Computer-Aided Molecular Design, 28(7):711-720 (2014) [Publication](https://pubs.acs.org/doi/abs/10.1021/ct800409d). (2) Huafeng Xu, Optimal measurement network of pairwise differences, (2019). [Preprint](https://arxiv.org/abs/1906.08599). ### Copyright Copyright (c) 2019, Chodera lab
Owner
- Name: Chodera lab // Memorial Sloan Kettering Cancer Center
- Login: choderalab
- Kind: organization
- Email: john.chodera@choderalab.org
- Location: Memorial Sloan-Kettering Cancer Center, Manhattan, NY
- Website: http://choderalab.org
- Repositories: 269
- Profile: https://github.com/choderalab