DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization

J Chem Inf Model. 2021 Jun 28;61(6):2523-2529. doi: 10.1021/acs.jcim.1c00103. Epub 2021 May 24.

Abstract

Lead optimization, a critical step in early stage drug discovery, involves making chemical modifications to a small-molecule ligand to improve properties such as binding affinity. We recently developed DeepFrag, a deep-learning model capable of recommending such modifications. Though a powerful hypothesis-generating tool, DeepFrag is currently implemented in Python and so requires a certain degree of computational expertise. To encourage broader adoption, we have created the DeepFrag browser app, which provides a user-friendly graphical user interface that runs the DeepFrag model in users' web browsers. The browser app does not require users to upload their molecular structures to a third-party server, nor does it require the separate installation of any third-party software. We are hopeful that the app will be a useful tool for both researchers and students. It can be accessed free of charge, without registration, at http://durrantlab.com/deepfrag. The source code is also available at http://git.durrantlab.com/jdurrant/deepfrag-app, released under the terms of the open-source Apache License, Version 2.0.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Computers
  • Deep Learning*
  • Humans
  • Internet
  • Ligands
  • Mobile Applications*
  • Software
  • Web Browser

Substances

  • Ligands