Archived input files from the SAMPL4 challenge
SAMPL4 was organized by David L. Mobley and collaborators.
The SAMPL4 evaluation was carried out from May to September 2013, and discussed at a workshop held at Stanford University in September, 2013.
The participants were required to predict hydration free energy, host-guest interaction and protein-ligand binding.
The papers covering the results of the challenge were published in two special issues of Journal of Computer-Aided Molecular Design, one dedicated to hydration free energy and the second to host-guest and protein-ligand binding.
Hydration free energy section overview paper: DOI • Full-text
Hydration free energy experimental dataset paper: DOI • Full-text
Host-guest section overview paper: DOI • Full-text
Host-guest experimental dataset paper: DOI • Full-text
Protein-ligand binding section overview paper: DOI • Full-text
Protein-ligand binding experimental dataset paper: DOI • Full-text
Input files provided to participants:
This material here is made available under CC-BY and MIT licenses, as appropriate:
- MIT for all software/code
- CC-BY 4.0 for all other materials