Binary quantitative activity-activity relationship (QAAR) studies to explore selective HDAC8 inhibitors: In light of mathematical models, DFT-based calculation and molecular dynamic simulation studies

•It is very challenging to design selective HDAC8 inhibitors.•Quantitative activity-activity relationship (QAAR) study based mathematical framework to address HDAC8 selectivity over HDAC1, 2 and 3.•Binary QAAR-based screening of in-house molecules as well as understanding the reactivity and stability using DFT-based reactivity descriptors.•Exploration of the possible binding mechanism of screened inhibitors through DFT and molecular dynamic simulation.