472
N. Ya. Golovenko et al.
4D models. Each SD is calculated by the summation of the products of descriptor
value for each conformer (SD k ) and the probability of realizing the corresponding
conformer (  P k ).
(14.1)
1
(
· )
N
SD
SD P
κ κ
κ=
= ∑
Fig. 14.2  Four possible
stereochemical types of
simplexes
Fig. 14.1  Example of simplex descriptors generation at 2D and 3D levels (  L Left, P Achiral, R
Right)