Use of biomimetic chromatography and in vitro assay to develop predictive GA-MLR model for use in drug-property prediction among anti-depressant drug candidates

•Drug properties significant for further development were estimated.•Chosen properties were metabolic stability, lipophilicity, membrane permeability and drug-protein binding.•3D models of studied compounds were optimized using DFT to provide dataset for analysis.•Combining both datasets allowed a creation of predictive models.•Created models allow accurate prediction of estimated properties.