  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.
