Contemporary Computational Applications and Tools in Drug Discovery

Area of Science:

• Medicinal Chemistry
• Computational Chemistry
• Drug Discovery

Background:

• The past decade has seen a significant rise in computational tools for drug discovery.
• User-friendly applications for structure-based drug design (SBDD) and cheminformatics (CI) have become essential.
• These tools augment the design-make-test-analyze cycle, increasing speed and efficiency.

Purpose of the Study:

• To comprehensively review and catalog available computational tools for medicinal chemists.
• To organize tools into categories: commercial, open-source, internally developed, and AI/ML-based platforms.
• To provide a resource for understanding the scope and function of modern drug discovery software.

Main Methods:

• Cataloging computational tools and platforms relevant to drug discovery.
• Categorizing tools into four main areas: commercial, open-source, internal, and AI/ML.
• Presenting information in tables detailing vendor, application name, SBDD/CI focus, function, and hyperlinks.

Main Results:

• A broad catalog of computational tools for drug discovery has been compiled.
• Tools are categorized to aid medicinal chemists in selecting appropriate applications.
• Tables provide organized information on various software solutions, including their primary use in SBDD or CI.

Conclusions:

• The landscape of computational tools for drug discovery is vast and rapidly evolving.
• This review serves as a valuable, albeit potentially incomplete, resource for medicinal chemists.
• Awareness and utilization of these tools are crucial for efficient modern drug design.