Chemical library design: Conception and development of a web-based application
In chemical biology, designing libraries for the screening of chemicals is a big challenge for the pharmaceutical industry and for academic institutions. Additionally, detailed information about substances, such as chemical structure and chemical and physical properties are essential for research fields like virtual screening or protein-ligand docking. The number of commercially available screening compounds is rapidly growing. This creates a demand for comprehensive and integrated IT-solutions that indicate which properties of a compound are known, and whether the compound is commercially available. Databases such as ChEMBL, ZINC or molport provide only some of the required data.
The DACS (Database of Available Chemical Substances) currently focus on providing detailed data of the chemicals. In order to provide the user with the data they need to analyse the compounds and to purchase a small library, we at the FMP have established a database with a web-based user interface. The web interface is an important tool for chemical-based research that increases productivity and simplifies daily work processes.Download poster here