Combinatorial Chemistry-based Small Molecule Database (CCSMD)
Project
name：Combinatorial Chemistry-based Small Molecule Database (CCSMD)
BuildTime：2021-06-05
Mark
The small molecule database is an important cornerstone for the development of novel drugs. The database uses dozens of mature marketed drug parent core structures, thousands of unique small molecule blocks, and commercial molecule blocks to obtain new combinatorial small molecules by intelligently combining them with mature and easy chemistry reactions using machine learning models. The CCSMD database system is a web portal for storing and analyzing combinatorial datasets, including storage, retrieval, and analysis annotation modules. The CCSMD provides physicochemical properties of all small molecules that can be selected by Ribinsky's five rules or using different search criteria to obtain a large collection of combinatorial molecules, and the collection of data from the PDB protein structure database, the obtained active sites of the target protein structures are subjected to a virtual protein structure-based screening, and the molecules with high ranking in the combined scoring are screened. For the screened high ranked molecules contact the backend to obtain the synthesis pathway of the molecule, assemble the target molecule according to the pathway of combinatorial synthesis, and then perform the biological activity evaluation. This database system provides a data cornerstone and compound source for the discovery of new active small molecule lead compounds.
