Deep neural network in QSAR studies using deep belief network.

•A novel QSAR network to improve the biological activity prediction is proposed.•In contrast with previous common methods, it is appropriate for high throughput screening.•Deep belief network (DBN) is suggested to solve QSAR problems such as over-fitting.•DBN was exploited to select the initial parameters of deep neural network (DNN).•The outputs demonstrate notable superiority to the outputs obtained by random values.