Scientific workflows as productivity tools for drug discovery.

Area of Science:

• Pharmaceutical research informatics
• Computational chemistry
• Drug discovery and development

Background:

• Large pharmaceutical companies invest heavily in research informatics to optimize early drug discovery.
• Traditional informatics investments focus on improving the efficiency of drug discovery processes.
• The advent of do-it-yourself (DIY) scientific workflow platforms is shifting focus towards scientific innovation.

Purpose of the Study:

• To highlight key requirements for scientific workflow environments in the pharmaceutical industry.
• To demonstrate how these environments can increase research productivity.
• To review applications of scientific workflows and recent platform advancements.

Main Methods:

• Review of scientific literature on research informatics and workflow platforms.
• Analysis of the role of scientific workflows in in silico experimentation and exploration.
• Case studies illustrating the application of workflows in pharmaceutical research.

Main Results:

• Scientific workflows enable researchers to conduct in silico experimentation beyond simple automation and integration.
• These platforms facilitate a shift from efficiency-driven to innovation-driven research informatics.
• Key requirements for effective workflow environments include flexibility, scalability, and user-friendliness.

Conclusions:

• Scientific workflow platforms are crucial for driving innovation and increasing return on investment in pharmaceutical R&D.
• Adoption of robust workflow environments is essential for enhancing research productivity and enabling novel scientific discoveries.
• Future advancements in workflow technology will further accelerate the drug discovery pipeline.