ZINC Express: A Virtual Assistant for Purchasing Compounds Annotated in the ZINC Database.

Abstract

Many laboratories working in the field of drug discovery use the ZINC database to identify and then acquire commercially available chemicals. However, finding the best deal for a given compound is often time-intensive and laborious, as the process involves searching for all vendors selling the desired compound, comparing prices, and interacting with the preferred vendor. To streamline this process, we have developed ZINC Express, a web application that simplifies the online purchase of chemicals annotated in the ZINC database. For any compound with a known ZINC ID, ZINC Express finds a list of vendors offering that compound and for each such vendor returns the available package quantities, the price of each package, and the price per milligram along with a link to that vendor. We expect that ZINC Express will be of use to both computational and experimental researchers. ZINC Express is freely accessible online at https://zincexpress.mml.unc.edu/.