Partial positive surface area

PPSA-1 Partial positive surface area (Equation 6.66)... 

In the CPSA approach, the fundamental molecular properties are the surface area contributions of the positively and negatively charged atoms r and s, SAj and SA , and the associated net atomic charges, Q and Q . The simple partial positive surface area (PPSA) is defined as sum of all positively charged surface areas and is called PPSA-1, and the respective partial negative surface area (PNSA) as sum of all negatively charged surface areas is called PNSA-1 ... 

They are the partial positive surface area PPSAi), the total charge weighted positive surface area PPSA2) and the atomic charge weighted positive surface area (PPSAj), divided by the total molecular solvent-accessible surface area (SA-SA), i.e. 

Figure 9 shows the VIP plot produced by the strongest GA-PLS chromosome consisting of all non-QCT descriptors plus QCT descriptors at level C. The strongest GA-PLS model identified the partial positive surface area (PPSA) and surface weighted charged partial surface area (WPSA) as the two most important descriptors. The former... 

Fractional total charge weighted partial positive surface area Fractional atomic charge weighted partial positive surface area Fractional partial negative surface area... 

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