Open-Source Browser-Based Tools for Structure-Based Computer-Aided Drug Discovery

Molecules. 2022 Jul 20;27(14):4623. doi: 10.3390/molecules27144623.

Abstract

We here outline the importance of open-source, accessible tools for computer-aided drug discovery (CADD). We begin with a discussion of drug discovery in general to provide context for a subsequent discussion of structure-based CADD applied to small-molecule ligand discovery. Next, we identify usability challenges common to many open-source CADD tools. To address these challenges, we propose a browser-based approach to CADD tool deployment in which CADD calculations run in modern web browsers on users' local computers. The browser app approach eliminates the need for user-initiated download and installation, ensures broad operating system compatibility, enables easy updates, and provides a user-friendly graphical user interface. Unlike server apps-which run calculations "in the cloud" rather than on users' local computers-browser apps do not require users to upload proprietary information to a third-party (remote) server. They also eliminate the need for the difficult-to-maintain computer infrastructure required to run user-initiated calculations remotely. We conclude by describing some CADD browser apps developed in our lab, which illustrate the utility of this approach. Aside from introducing readers to these specific tools, we are hopeful that this review highlights the need for additional browser-compatible, user-friendly CADD software.

Keywords: browser-based tools; computer docking; computer-aided drug discovery; open source; tool development; usability; web-based tools.

Publication types

  • Review

MeSH terms

  • Computers*
  • Drug Discovery
  • Internet
  • Ligands
  • Software*
  • User-Computer Interface
  • Web Browser

Substances

  • Ligands