Comparison of Two Methods Forecasting Binding Rate of Plasma Protein

Table 3

Correlation coefficient of six-descriptor in HA model.

Descriptor	Coefficient	𝑡-test
ALFA polarizability (DIP)	0.653 ± 0.056	11.755
^aWPSA-3 Weighted PPSA (Zefirov’s PC)	−10.969 ± 0.860	−12.756
^aHASA-1/TMSA (Zefirov’s PC)	−73.908 ± 14.802	−4.993
Tot point-charge compd. of the molecular dipole	−7.799 ± 0.918	−8.495
^aPNSA-2 Total charge weighted PNSA	−0.036 ± 0.005	−7.757
Final heat of formation	−0.059 ± 0.016	−3.596
𝑅^2 = 0.85, 𝐹=63.64, RMS = 12.24, 𝑅cv^2=0.80

aTMSA: total molecular surface area; PNSA: partial negative surface area; PPSA: partial positive surface area.