Galaxy for open-source computational drug discovery solutions

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
• integrated methods
• galaxy
• drug discovery
• open-source
• workflow management system
• MPDS

Declaration of interest

The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.

Reviewer disclosures

Peer reviewers on this manuscript have no relevant financial or other relationships to disclose.

Additional information

Funding

The authors are funded by the Department of Biotechnology of the Government of India through the Centre of Excellence in Advanced Computation and Data Sciences via grant/award no. BT/PR40188/BTIS/137/27/2021.