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. 2020 Sep 17;12(9):602. doi: 10.3390/toxins12090602

Table 1.

The binding energies in kcal/mol for the models generated by CoDockPP for each compound in complex with the outer virus envelope proteins. Top 1 is the model with the lowest binding energy (highest binding affinity) and the top 10 is the 10th model with the lowest binding energy. The lowest energy for the top 1 and top 10 models for each complex is in bold.

Key Proteins S1 RBD Spike Trimer Membrane Protein
Top 1 Top 10 Top 1 Top 10 Top 1 Top 10
ACE2 −314 −246
Compounds
CR3022 −347 −285
B38 Antibody −367 −300 −385 −297 −449 −359
GRFT −273 −239 −283 −250 −280 −265
RTAM-PAP1 −322 −282 −325 −298 −469 −393
RTA −322 −278 −313 −275 −387 −348
PAP1 −269 −233 −281 −255 −300 −266