Large Databases of Small Molecules - Drug Development Tool and Public Resource

Division Of Basic Sciences - Nci

Investigators

Linked publications, trials & patents

Abstract

The principal objective of this project is to make large collections of small molecules available for aiding in drug development, both in-house and publicly, to advance the fields of chemical structure identification and processing and of unique compound identifier generation, as well as to provide free chemoinformatics tools aiding one in dealing with such databases. This project started with posting the information in the Open NCI Database on the CADD Group's public web server. The URL of our public web server is https://cactus.nci.nih.gov. Many databases are available to the user, including large vendor catalogs of compounds that can be acquired for screening. Advanced processing is applied to the data, and powerful searching and display capabilities are available. The Chemical Identifier Resolver (CIR) is the service with the most use, with typically several hundred thousand requests per day. CIR works as a resolver for different chemical structure identifiers and allows one to convert a given structure identifier into another representation or structure identifier. Among others, our NCI/CADD Structure Identifiers developed in-house as well as the new Standard InChI and InChIKey identifiers are handled by this service. One of CIR's key features is that it is a programmatic interface into the Chemical Structure Database (CSDB), a collection of over 360 million original database records representing approximately 128 unique million small-molecule structures. CIR has been integrated with other web services and chemoinformatics tools world-wide. CIR will also become increasingly important in the area of publications involving chemical structures, as efforts increase to make inclusion of computer-readable representations of all compounds presented in a paper mandatory. It is the longest-running freely accessible chemoinformatics website with advanced structure search capabilities in the world.