CB8: Files for the Isaacs' group CB8 drugs of abuse challengeGDCC: Files for the Gibb group's GDCC challenge, featuring TEMOA and TEETOAscripts: Scripts used in preparing some of the files present here and doing other processing.Analysis: Files for analysis of the host-guest challenges. Includes experimental results and analysis for host-guest systems.
Note that we have typically selected, or attempted to select, reasonable protonation states and conformers of the hosts and guests, but these may be controversial, uncertain, or change upon binding, so participants are encouraged to exercise care in selecting which states are modeled. Typically selection of protonation states, tautomers and conformers is one major place where participant protocols differ and lead to different downstream results.