Galaxy for open-source computational drug discovery solutions

Expert Opin Drug Discov. 2023 Jun;18(6):579-590. doi: 10.1080/17460441.2023.2205122. Epub 2023 Apr 23.

Abstract

Introduction: Drug discovery in academia and industry poses contrasting challenges. While academia focuses on producing new knowledge, industry is keen on product development and success in clinical trials. Galaxy is a web-based open-source computational workbench which is used to analyze large datasets and is customized to integrate analysis and visualization tools in a single framework. Depending on the methodology, one can generate customized and suitable workflows in the Galaxy platform.

Areas covered: Herein, the authors appraise the suitability of the Galaxy platform for developing a disease specific web portal called the Molecular Property Diagnostic Suite (MPDS). The authors include their future perspectives in the expert opinion section.

Expert opinion: Galaxy is ideally suited for community-based software development as the scripts, tools, and codes developed in the different programming languages can be integrated in an extremely efficient fashion. MPDS puts forth a new approach known as a disease-specific web portal which aims to implement a range of computational methods and algorithms that can be developed and shared freely across the community of computer aided drug design (CADD) scientists.

Keywords: Data-driven; MPDS; drug discovery; galaxy; integrated methods; open-source; workflow management system.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Computational Biology* / methods
  • Drug Discovery
  • Humans
  • Software*
  • Workflow