TABLE 1

Binding energy results for docking 1 in the CCD dimer

ConformationBinding EnergyCavity Selected
kcal/mol
1−5.30Magenta
2−4.34Magenta
3−3.81Magenta
4−3.25Magenta
5−2.69Magenta
6−2.69Magenta/orange
7−2.64Magenta
8−2.09Magenta/orange
9−1.49Magenta
10−1.42Magenta