Integrating fragmented software applications into holistic solutions: focus on drug discovery

Abstract

Introduction: Current advances in software development and global molecular profiling technologies allow the development of holistic software solutions for drug discovery. Such solutions must streamline in silico drug and therapy development by integrating all types of data into one knowledge base and also by enabling continuous analysis workflows uninterrupted by manual restructuring of inputs and outputs from workflow components. They must provide a collaborative environment for data sharing between multiple users and allow importing of all types of experimental data for subsequent analysis.

Areas covered: The reader is provided with a review of disparate software applications currently used in drug development and a discussion of existing organizational challenges for development of holistic software solutions. The reader is also provided with a proposed conceptual framework for integration of software components and some details for its implementation are suggested.

Expert opinion: Holistic solutions can undoubtedly affect the speed, quality and cost of drug development and personalized therapy. However, it must be constantly evolved to rapidly adopt new experimental and statistical methods, incorporate advances in software technologies and allow perpetual optimization of its components. Perpetual improvements in data structure, data quality, statistical algorithms and other mathematical approaches for computer modeling can gradually shift financial and cultural emphasis in the pharmaceutical industry away from traditional experimental approaches and towards computational approaches.

Keywords::

• bioinformatics
• computational biology
• drug discovery
• pharmaceutical industry

Acknowledgement

A Yuryev wishes to thank A Belenkaya for review of this article.

Notes

This box summarizes key points contained in the article.