CLC-DB: an online open-source database of chiral ligands and catalysts

As an important research area in organic chemistry, asymmetric catalysis has contributed greatly to the development of chemistry and other fields, and chiral ligands/catalysts are the core research content of it. However, traditional experimental methods still have some limitations, and machine learning (ML)-based computational methods suffer from the lack of sufficient and accurate data resources about chiral ligands/catalysts. To overcome this challenge, we develop the Chiral Ligand and Catalyst Database (CLC-DB). To our best knowledge, CLC-DB is the first open-source and largest professional database for chiral ligands/catalysts, containing 1861 molecules of several basic chiral types that belong to 32 different chiral ligand/catalyst types. A total of 19 items of information are included for each data record, including the 2D and 3D chemical structure, ligand/catalyst category, chiral type, chemical and physical properties, artificial intelligence (AI) generated description, etc. Each molecular data is linked with authoritative chemical databases and validated by chemical experts. CLC-DB is a user-friendly database that supports two quick search methods and batch search. In addition, CLC-DB provides an efficient online molecular clustering tool for ML computational analyses. CLC-DB is accessible at https://compbio.sjtu.edu.cn/services/clc-db, and all the data can be downloaded for free.

Recommended citation: Yu G, Yu K, Wang X, Huo X, Yang Y. CLC-DB: an open-source online database of chiral ligands and catalysts. ChemRxiv. 2024;
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