TABLE 1.
Compounds | PPA | HPA | HSA | |||
---|---|---|---|---|---|---|
Targeted score (Kcal/mol) | Blind score (Kcal/mol) | Targeted score (Kcal/mol) | Blind score (Kcal/mol) | Targeted score (Kcal/mol) | Blind score (Kcal/mol) | |
Acarbose (E = 852.22) | −6.1 | −8.2 | −6.5 | −7.1 | −6.2 | −7.2 |
P1 (E = 1048.30) | −8.4 | −8.5 | −8.4 | −8.4 | −7.7 | −7.7 |
P2 (E = 1688.06) | −0.8 | −8.5 | −7.7 | −9.2 | −7.9 | −8.0 |
P3 (E = 1455.05) | −5.4 | −9.3 | −8.1 | −9.0 | −9.0 | −9.3 |
P4 (E = 1489.24) | −5.9 | −9.4 | −8.5 | −8.4 | −8.9 | −8.9 |
[E = Energy of minimization in universal force field (UFF)].