PubChem Project: Small Molecules

The PubChem project aims to collect and make public the chemical structures of small organic molecules and information on their biological activities. Examples of molecules represented in the database include caffeine, aspirin, ibuprofen, and many other biologically active molecules.

The PubChem project is intended to support the Molecular Libraries and Imaging component of the NIH Roadmap Initiative.

PubChem's chemical structure database may be searched on the basis of descriptive terms, chemical properties, and structural similarity. When possible, PubChem's chemical structure records are linked to other NCBI databases, including the PubMed scientific literature database and NCBI's protein 3D structure database. PubChem also contains the results of high-throughput biological screening experiments.

PubChem is organized as three linked databases within the Entrez information retrieval system, described in the following slides.

Background information about the project is provided in a summer 2004 article in the NIH Catalyst.