Table 1.

Candidate CcP ligands, prioritized with and without GIST energies for ranking and geometry, experimentally tested for both

^*Positive GIST values are penalties.

^†Molecule not in assayable form. NB, nonbinder; <5 mM. n.d., not determinable; compound interferes with absorbance peaks. ∼, assay interference of compound 10 before saturation was reached.

^‡RMSDs are calculated with the Hungarian algorithm (lower bound). G, GIST pose; NG, non-GIST pose; –, no crystal structure available. Single values for the same G vs. NG pose.