A. Tsantilikakoulidou et al., PREDICTION OF DISTRIBUTION COEFFICIENT FROM STRUCTURE .2. VALIDATION OF PROLOG-D, AN EXPERT-SYSTEM, Journal of pharmaceutical sciences, 86(10), 1997, pp. 1173-1179
Prolog D is a program that formalizes, in a controllable and reproduci
ble manner, an algorithm developed to predict distribution coefficient
s of ionizable compounds at a given pH and varying counterion concentr
ations. Its predictive power has been evaluated with experimental log
D values measured under standard conditions of buffers and ionic stren
gth. Calculations were performed with the three different options for
the estimation of partition coefficients (log P) implemented in the pr
ogram. Considering the diversity of test compounds as well as the pres
ent state of the art in log P and pK(a) predictions, Prolog D proved t
o be very efficient and can be used as a tool to provide lipophilicity
data. Prediction patterns and correlations with the observed data are
of almost equal quality for all options, permitting acceptable result
s for 80% of the data.