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

TL;DR

Deep2Lead is a user-friendly web application that leverages deep learning models like VAE and DeepPurpose DTI to facilitate small molecule lead optimization in drug discovery, making advanced computational tools accessible without programming skills.

Contribution

This paper introduces Deep2Lead, a novel integrated web-based platform that simplifies deep learning-driven lead optimization for users without programming expertise.

Findings

Enables rapid lead optimization with deep learning models.

Provides an accessible interface for drug discovery tasks.

Facilitates in silico small molecule design without prior programming knowledge.

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.