Table 2.
Configuration | Glide score | Δ Gscorea | RMSDb(Å) | RMSDc(Å) |
---|---|---|---|---|
1 | −9.88 | 0 | 0.35 | 0.19 |
2 | −8.94 | 0.94 | 0.45 | 0.24 |
3 | −8.46 | 1.42 | 0.68 | 0.59 |
4 | −8.23 | 1.65 | 0.33 | 0.76 |
5 | −8.05 | 1.83 | 0.14 | 0.92 |
6 | −7.64 | 2.24 | 0.82 | 1.06 |
ΔGscore = Ei − Elowest;
RMSD, RMSD between docked poses corresponding to each configuration;
RMSD, RMSD between docked and co-crystal colchicine structure (only heavy atoms from core rings are considered).