Archived input files from the SAMPL3 challenge
SAMPL3 was organized by Matt Geballe, Michael Gilson, Anthony Nicholls and Geoff Skillman.
The SAMPL3 evaluation was carried out from January to June 2011.
The participants were required to predict host-guest interaction, solvation energy and fragment-protein affinity.
The papers covering the results of the challenge were published in a special issue of Journal of Computer-Aided Molecular Design.
Challenge overview paper: DOI • Full-text
Host-guest section overview paper: DOI • Full-text
Solvation energy section overview paper: DOI • Full-text
Fragment-protein affinity 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