BiophysicsbioRxiv
Overview of the SAMPL6 host-guest binding affinity prediction challenge
A. Rizzi, S. Murkli, J. N. McNeill…·J. D. Chodera
This paper provides an overview of the SAMPL6 host-guest binding affinity prediction challenge, highlighting methodological improvements and remaining challenges in predicting binding affinities.
DOI 10.1007/s10822-018-0170-6