Resolution:
## Figure 1.
(a) Correlation between the differences in experimental inhibitor ln(k. Each point in part (a) represents a pair of AChE variants for which the natural
log (ln) of the difference in association rate constant, k_{on}) and differences in electrostatic potentials of AchE and (b). leave-two-out cross-validation
for prediction of k_{on }values for the inhibitor TFK+ and AChE_{on}, for the inhibitor TFK+ is plotted on the x-axis and the average electrostatic potential
difference in the comparison region is plotted on the y-axis. The straight line corresponds
to the best linear fit and is given by y = -1.39*x. The data are for wild-type AChE
and 10 mutants (see Table 1, no k_{on}value for TFK+ is available for mutant 04). For leave-two-out cross-validation predictions
presented in (b), 2 cases were omitted when deriving the correlation factor α in formula (1) and these 2 cases were predicted using formula (1) with the derived
factor α. Predictions are shown as vertical lines connecting minimum and maximum values from
all (55) different predictions.
Gabdoulline |