Deep2Lead: A distributed deep learning application for small molecule lead optimization

Abstract: Lead optimization is a key step in drug discovery to produce potent and selective compounds. Historically, in silico screening and structure-based small molecule designing facilitated the processes. Although the recent application of deep learning to drug discovery piloted the possibility of their in silico application lead optimization steps, the real-world application is lacking due to the tool availability. Here, we developed a single user interface application, called Deep2Lead. Our web-based application integrates VAE and DeepPurpose DTI and allows a user to quickly perform a lead optimization task with no prior programming experience.