Modeling antileukemic activity of carboquinones with electrotopological state and chi indices

The antileukemic activity (medium effective dose, MED) of a set of 37 carboquinones was modeled using a combination of the electrotopological state (E-state) and molecular connectivity indices with multiple Linear regression. A four-variable model gave good statistics: r(2) = 0.90, s = 0.21. Using the leave-one-out method, the cross-validation statistics indicate a model useful for prediction: r(press)(2) = 0.85, S-press = 0.26. The same variables were used to model the optimum effective dose (OD): r(2) = 0.88, s = 0.19. The cross-validation statistics indicate a model useful for prediction: r(press)(2) = 0.83, s(press) = 0.23. The descriptor variables are interpreted in terms of the molecular structure.