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. Author manuscript; available in PMC: 2022 Jan 4.
Published in final edited form as: J Comput Aided Mol Des. 2021 Jan 4;35(1):1–35. doi: 10.1007/s10822-020-00363-5

Figure 2. Structures of the GDCC host and guest molecules for the SAMPL7 Host-Guest Blind Challenge.

Figure 2.

(top left) OctaAcid, (top right) exo-OctaAcid; (bottom) guests. The difference between the hosts is the placement of the carboxylate groups near the cavity opening. While the carboxylates protrude outward away from the cavity in OA, in exoOA they are at the rim of the cavity opening. The guests for SAMPL7 are named g1 - g8. Four guests have a carboxylate group, and four a quaternary ammonium group. For the OA host, guests g1 - g6 have binding free energies which were previously reported and thus calculation of values was made optional for participants.