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| Virtual-Screening Compound Databases | ||||
| # | Name Comments | Size | Last Updated |
Description | Download Usual Subset |
| 01 | Compounds from Liu Lab | 6027 | 2015-01-22 | Compound collected by Prof. Hong Liu at SIMM, CAS | MOL2 |
| 02 | DCSD Drug-like compound database | 5460 | 2013-11-23 | A small in-house library containing drug-like compounds and drug analogues. A good database for drug repositioning. |
MOL2 PDBQT |
| 03 | FDD FDA approved drugs database | 1355 | 2013-11-20 | A set of FDA approved drugs. A good database for drug repositioning. | MOL2 |
| 04 | FDD-Chiral Chiral structures of FDA approved drugs | 1355 | 2013-11-22 | Chiral structures of FDA approved drugs. A good database for drug repositioning. | MOL2 |
| 05 | TOP-SCIENCE Top-Science databases | 252460 | 2013-11-23 | Databases of commercially available chemical compounds from TOP-SCIENCE. | MOL2 |
| 06 | SPECS - commercially available compounds, immediately delivery from stock, based on catalogs ending in bb only | 225460 | 2013-11-23 | Commercially available chemical compounds from SPECS. | |
| 07 | TCMD-3D Active compounds from the Chinese traditional medicines | 22000 | 2013-11-23 | Active components commercially available database constructed by Prof. Jiaju Zhou. | SDF MOL2 |
| 08 | WDI-3D – The world drug index database - commercially available approved drugs, worldwide, as pure compounds. FDA. Drugbank Approved and Nutraceuticals | 3000 | 2013-11-26 | A set of drug database. A good database for drug repositioning. | MOL2 |
| 09 | Zdd ZINC Drug Database - commercially available approved drugs, worldwide, as pure compounds. FDA. Drugbank Approved and Nutraceuticals | 2924 | 2013-11-26 | A small ZINC library containing drug compounds. A good database for drug repositioning. | MOL2 |
| 10 | Zmd ZINC (primary) Metabolites Database - commercially available. Based on HMDB and BioCyc | 5391 | 2013-11-26 | A small ZINC library containing Metabolite compounds. A good database for developing drugs. | MOL2 |
| 11 | Zbc Leads ZINC Biogenic compounds - commercially available primary and secondary metabolites (natural products), based on ZINC catalogs ending in np. Biogenic lead-like compounds | 26504 | 2013-11-26 | A small ZINC library containing commercially available primary and secondary metabolites (natural products). A good database for developing drugs. | MOL2 |
| 12 | TimTec TimTec Databases - commercially available compound library collections on the market, based on Commercial vendors and (non-)exclusive chemists. | 1350974 | 2015-10-16 | A well-established compound library is used for screening, building blocks, custom synthesis, and scientific software. It is designed to increase diversity of current compound collections. | MOL2 SDF |