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Using modern methods of molecular docking­, quantum chemistry and quantum theory of atoms­ in molecules the interaction of anticancer drug ThioTEPA­ with isolated nucleotide bases and deoxy­ribonucleosidemonophosphates of DNA has been studied. Physical properties and some trends of binding­ have been established for the complexes of “nucleotide base + ThioTEPA” and “deoxyribonucleosidemonophosphate + ThioTEPA” types. It has been shown that strong hydrogen bonds of NH•••N type are the key factor responsible for high selectivi­ty of binding of ThioTEPA to the guanine-containing­ units of the DNA.