Regression equations
MRL
pIC 50 pred = − 902.89167 − 1.16813 ∗ AE + 0.35349 ∗ ν ( O-H ) − 0.09615 ∗ ν ( N-H )
NMR
pIC 50 pred = 186539 − 1.27488 ∗ AE − 121.60150 ∗ ν ( O-H ) + 16.28351 ∗ ν ( N-H ) + 0.03043 ∗ AE 2 + 0.01712 ∗ ν ( O-H ) 2 − 0.00226 ∗ ν ( N-H ) 2