Topological surface area

In the microemulsion the role of A is played by the period of damped oscillations of the correlation functions (Eq. (7)). The surface-averaged Gaussian curvature Ky, = 2t x/ S is the topological invariant per unit surface area. Therefore the comparison between Ryyi = Kyy / in the disordered microemulsion and in the ordered periodic phases is justified. We calculate here R= Since K differs for diffused films from cor-... 

Of the physicochemical descriptors, lipophilicity (as described by clogP and Topological Polar Surface Area (TPSA) gave the strongest overall correlation to incidence of adverse in vivo outcomes, whether analyzed in terms of free or total drug threshold concentrations. In the case of free drug threshold analysis, a Random Forest statistical method indicated that there was a higher chance of a compound with TPSA <70... 

VTO, and that of the G structure (Ia3d symmetry, Fig. 4) index to /6 /8 /l4 VT6 V O V"22 /7A. Finally the measurements of the surface area inside the cubic cell can yield partial information about a topology of the structure. One can expect a small unit cell and the small surface area per side of... 

Topological polar surface area (H-bond donor /acceptor atoms) [26,27]... 

The data containing 324 descriptor values of 88 molecules was given as an input to VSMP program, to build models based on three and four descriptors, keeping the interdescriptor correlation below 0.75. The best three-descriptors model, Eq. 80, was based on descriptors 254 (atomic type E-state index), 311 (AlogP98), and 320 (2D Van der Waals surface area) with a correlation coefficient, r, of 0.8425, and the cross-validated correlation coefficient, q, of 0.8239. The correlation coefficients of the other two VSMP models, Eqs. 81 and 82 were 0.8411 and 0.8329, respectively. Significantly, the descriptors 254 and 311 were selected in all the best three-descriptors models of VSMP. The three descriptors, in the models 80, 81, and 82 were 320, 144 (Kappa shape index of order 1), and 30 (topological Xu index), respectively. 

Molecular lipophilicity, topological indices, and Van der Waals surface area are the important parameters governing BBB permeability of the compounds. 

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