A novel method for the study of inhibition of DNA synthesis by hydroxyurea(
s) using topological indices and frontier molecular orbital energies: E-hor
mo, E-lumo, and E-total is described. The data suggest that the inhibitory
activities of urea(s) can be successfully modelled by these molecular descr
iptors. Excellent results are obtained in multivariate systems as well as u
pon introducing a dummy parameter.