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

3D-QSAR using CoMFA and CoMSIA techniques have been applied to analyze the phosphorylation capacity of a series of thymidine kinase 1 (TK1) substrates. The derived models showed predictive capabilities and a high level of internal consistency. Contour maps obtained from CoMFA and CoMSIA models correlated with the experimentally developed SAR.