Discovery of CDK4 inhibitors by convolutional neural networks

Descriptors of molecules are important in the discovery of lead compounds. Most of these descriptors are used to represent molecular structures, although structural formulas are the most intuitive representation. Convolutional neural networks (ConvNets) are effective for managing intuitive information.

Depending only on intuitive information, the developed method was shown to be feasible, thus providing a new method of lead compound discovery.