CLC-DB
Welcome to CLC-DB!
What Is CLC-DB?
CLC-DB (Chiral Ligand and Catalyst Database) is an open-source database providing comprehensive data on chiral ligands and catalysts, aimed at accelerating research and innovation in the field of asymmetric catalysis.
CLC-DB provides access to 1861 chiral ligands and catalysts, sourced from authoritative public databases such as PubChem, and categorized into 32 groups with accurately calculated molecular physical and chemical properties by RDKIT and high-quality 3D structures calculated by Gaussian.
Additionally, we offer built-in tools for dimensionality reduction, clustering, and visualization of SDFs from the database and uploads from the user, facilitating ligand screening for drug development or chemical material research.
Why CLC-DB?
- Reliable. The computed 3D structures are used to generate molecular fingerprints for clustering. Therefore, ensuring the database's accuracy is fundamental for guiding experimental work. All molecular conformations are sourced from reputable public databases like PubChem, optimized in an implicit solvent model using the M062X hybrid functional, with all atoms described using the def2-SVP (a double-ζ basis set). All data is manually validated before being included in the database.
- Efficient. Beyond basic molecular information, we calculate common molecular properties such as molecular weight using RDKit. Users can easily download a CSV file of all the molecular information and an SDF of 3D conformations. For ligand screening, users can access the embedded clustering page, upload SDF files, adjust hyperparameters, and obtain visualized clustering results with a single click.
- Comprehensive. The database offers thousands of reliable and visualized pieces of information on chiral ligands and catalysts, covering multiple fields such as chemistry, pharmaceuticals, and materials science. It provides abundant data support for researchers.
How Can CLC-DB Help?
- Search: The database supports CAS, Name, and SMILES multi-search, and also allows users to draw structures for complex compounds, automatically matching the highest similarity results.
- Download: All data is available for free download. However, we do not advocate using the data for commercial purposes.
- Understand: Explore the database's data to experience its potency and utility.
- Collaboration: For a deeper understanding of the website, we encourage you to read our article. If you are interested in CLC-DB studies, please feel free to contact us. We are eager to establish partnerships with scholars worldwide.
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