KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules

Motivation: The large-scale kinome-wide virtual profiling for small molecules is a daunting task by experimental and traditional in silico drug design approaches. Recent advances in deep learning algorithms have brought about new opportunities in promoting this process. Results: KinomeX is an online platform to predict kinome-wide polypharmacology effect of small molecules based solely on their chemical structures. The prediction is made by a multi-task deep neural network model trained with over 140 000 bioactivity data points for 391 kinases. Extensive computational and experimental validations have been performed. Overall, KinomeX enables users to create a comprehensive kinome interaction network for designing novel chemical modulators, and is of practical value on exploring the previously less studied or untargeted kinases.