PRECLAV program

The PRECLAV program (Tarko 2005) calculates electrostatic forces and parallaxes for each point. The parallax is the angle under which a certain pair of atoms is viewed from the considered point. The maximum and average values of parallaxes are a measure of the shape and size of the analyzed molecule. 

The statistical computations were conducted using the specific formulas and procedures of PRECLAV program. We obtain, in each QSPR study, tens thousand QSPRt5q)e (4.24) multilinear equations ... 

The descriptors were calculated here, for each complex, using the computer programs MOPAC/PM6, PRoperty Evaluation by CLAss Variables (PRECLAV) (Tarko 2005), and DESCRIPT (Tarko 2008a). The LogP descriptor was calculated using the KowWin algorithm of EPISuite software (EPISuite Meylan and Howard 1995). The type of chemical bonds was defined according to Table 4.1. 

For QSArR 3 study we select again the calibration set of the study 1 above in conjunction with descriptors of electronegativity and chemical hardness as above, however supplemented with those provided by PRECLAV and DRAGON programs. In these conditions, the identified outliers are the molecules nos. 1 and 52 in Table 4.15, while the best correlation was fond (in absence of outliers) with (Tarko Putz, 2010)... 

---