Abstract: AimTo study the quantitative structure-activity relationship (QSAR) of 23 tetrahydroimidazobenzodiazepinone (TIBO) as anti-HIV drug. MethodsA newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-23 TIBO, a partial least square regression (PLS) model was built. ResultsThe obtained model with the cumulative multiple correlation coefficient (r²_cum), cumulative cross-validated (q²_cum) and standard error of estimation (SD) were r²_cum=0.824, q²_cum=0.778 and SD=0.56, respectively. The model had favorable estimation stability and good prediction capabilities. ConclusionSatisfactory results showed that 3D-HoVAIF with definite physic-chemical meanings and easy structural interpretation for structural characterization could preferably express information related to biological activity of TIBO.