Comparative molecular field analysis and comparative molecular similarity indices analysis of boron-containing human thymidine kinase 1 substrates

3D-QSAR using CoMFA and CoMSIA techniques has been applied to evaluate boronated and non-boronated pyrimidine nucleosides as substrates of human thymidine kinase 1 (hTK1). The derived CoMSIA model showed predictive capabilities and a high level of internal consistency. Contour maps obtained from the CoMSIA model correlated with the experimentally developed SAR.