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

ABSTRACT

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. AVAILABILITY AND IMPLEMENTATION KinomeX is available at https//kinome.dddc.ac.cn. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.