Archived input files from the SAMPL5 challenge
SAMPL5 was organized by David L. Mobley and collaborators.
The SAMPL5 evaluation was carried out from October 2015 to February 2016, and discussed at a workshop held at UC San Diego, La Jolla, CA in March, 2016.
The participants were required to predict distribution coefficients and host-guest interaction (the prediction of protein-ligand binding challenge was part of the D3R Grand Challenge 1).
The papers covering the results of the challenge were published in two special issues of Journal of Computer-Aided Molecular Design, one dedicated to distribution coefficients and the second to host-guest affinity.
Distribution coefficients section overview paper: DOI • Full-text
Distribution coefficients experimental dataset paper: DOI • Full-text
Host-guest section overview paper: DOI • Full-text
Host-guest 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