ZINC 15 – Ligand Discovery for Everyone

TLDR

Many investigators lack access to information on small molecules’ biological activity and availability. The study introduces ZINC tools to bridge chemoinformatics and biology for non‑specialists. ZINC aggregates 120 million purchasable drug‑like compounds, links them to genes and target classes, and provides user‑friendly analysis and ready‑to‑dock 3D structures. ZINC is freely accessible online.

Abstract

Many questions about the biological activity and availability of small molecules remain inaccessible to investigators who could most benefit from their answers. To narrow the gap between chemoinformatics and biology, we have developed a suite of ligand annotation, purchasability, target, and biology association tools, incorporated into ZINC and meant for investigators who are not computer specialists. The new version contains over 120 million purchasable "drug-like" compounds – effectively all organic molecules that are for sale – a quarter of which are available for immediate delivery. ZINC connects purchasable compounds to high-value ones such as metabolites, drugs, natural products, and annotated compounds from the literature. Compounds may be accessed by the genes for which they are annotated as well as the major and minor target classes to which those genes belong. It offers new analysis tools that are easy for nonspecialists yet with few limitations for experts. ZINC retains its original 3D roots – all molecules are available in biologically relevant, ready-to-dock formats. ZINC is freely available at http://zinc15.docking.org.