ZINC 15--Ligand Discovery for Everyone

Area of Science:

• Chemoinformatics and Cheminformatics
• Drug Discovery and Development
• Computational Biology

Background:

• Challenges exist in accessing biological activity and availability data for small molecules.
• A gap persists between chemoinformatics resources and biological investigators.
• Need for user-friendly tools bridging computational chemistry and biological applications.

Purpose of the Study:

• To develop and integrate ligand annotation, purchasability, target, and biology association tools.
• To create a resource accessible to non-specialist investigators.
• To expand the ZINC database with a comprehensive collection of purchasable compounds.

Main Methods:

• Incorporation of chemoinformatics tools into the ZINC database.
• Expansion to over 120 million purchasable 'drug-like' compounds.
• Development of novel analysis tools for compound accessibility by gene and target class.
• Retention of 3D molecular formats for docking applications.

Main Results:

• ZINC now contains over 120 million purchasable compounds, with 25% available for immediate delivery.
• Compounds are linked to metabolites, drugs, natural products, and literature-annotated molecules.
• New, user-friendly analysis tools facilitate access to compounds based on gene targets and classes.
• All molecules are available in biologically relevant, ready-to-dock 3D formats.

Conclusions:

• The enhanced ZINC database effectively bridges the gap between chemoinformatics and biology.
• It provides an accessible platform for researchers to explore and utilize a vast collection of small molecules.
• ZINC empowers investigators, particularly non-specialists, in their drug discovery and biological research endeavors.