About
This project aims at efficiently storing millions of unique molecular compounds along with some of their already calculated properties. The database named Chem-REST is able to deal with extensive sets of data: millions of compounds and several hundreds of molecular properties. The import of new data deals with the detection of molecule uniqueness to prevent data redundancy and with multiple sources of molecular compounds to keep track of their origin. The motivation for this project is the imperious necessity to store this precious chemical information and efficiently extract subsets of data with appropriate database queries. Such subsets are used by the Chemoinformatics and proteochemometrics group to carry out dedicated and tailored chemoinformatics analyses for different specific projects on and off campus.