A critical assessment of bioactive compounds databases

Area of Science:

• Cheminformatics
• Drug Discovery
• Bioinformatics

Background:

• Compound databases (DBs) are critical resources in modern drug discovery.
• The proliferation of public domain DBs necessitates a comprehensive analysis of their characteristics.
• Understanding the landscape of available DBs aids researchers in selecting appropriate tools.

Purpose of the Study:

• To present the main characteristics of 64 compound databases.
• To categorize these DBs into Open Access and Commercial types for better analysis.
• To identify challenges associated with the availability and maintenance of compound DBs.

Main Methods:

• A literature search was conducted to identify relevant compound databases.
• The identified DBs were systematically reviewed to extract key characteristics.
• Databases were categorized into Open Access (generalist, specific applicability, natural products, specific pharmacological action) and Commercial subsections.

Main Results:

• The review encompassed 64 compound databases, detailing their primary features.
• Open Access DBs were further classified based on their content and applicability.
• Commercial DBs were also analyzed alongside Open Access counterparts.

Conclusions:

• Significant challenges exist in maintaining and providing access to compound DBs.
• Standardizing information curation practices is essential for data consistency.
• Securing adequate funding is crucial for the long-term sustainability of these repositories.