Evaluation of inhibition of lignocellulose-derived by-products on bioethanol production by using the QSAR method and mechanism study

•Inhibition of by-products existed in lignocellulose hydrolysates was investigated.•QSAR models were successfully established for evaluating the inhibition effects.•Strong relationship was found between molecular descriptors and inhibition effects.•Ferulic acid played a key role for combined inhibitions of binary mixtures.