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

Tesia M Bobrowski1, Daniel R Korn1, Eugene N Muratov1

  • 1UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States.

Journal of Chemical Information and Modeling
|March 5, 2021
PubMed
Summary

ZINC Express simplifies chemical purchasing for drug discovery researchers. This web application efficiently finds vendors, prices, and package quantities for compounds in the ZINC database, saving time and effort.

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Area of Science:

  • Chemical informatics
  • Drug discovery
  • Computational chemistry

Background:

  • The ZINC database is widely used in drug discovery for identifying commercially available chemicals.
  • Purchasing chemicals from ZINC involves time-consuming manual searches across multiple vendors to compare prices and availability.

Purpose of the Study:

  • To develop a streamlined web application for efficiently acquiring chemicals listed in the ZINC database.
  • To reduce the labor and time involved in the chemical procurement process for researchers.

Main Methods:

  • Developed ZINC Express, a web application accessible online.
  • Integrated ZINC Express with the ZINC database to retrieve chemical information.
  • Implemented functionality to search for vendors, package quantities, prices, and price per milligram for specific compounds.

Main Results:

  • ZINC Express provides a comprehensive list of vendors for any given ZINC ID.
  • The application displays available package sizes, prices, and cost-effectiveness (price per milligram).
  • Direct links to vendors are provided for seamless purchasing.

Conclusions:

  • ZINC Express significantly simplifies and accelerates the process of purchasing chemicals for drug discovery.
  • The tool is valuable for both computational and experimental researchers, enhancing efficiency in chemical acquisition.