| [BioInfo.PL] | Ligand.Info: Small-Molecule Meta-Database | [Run Ligand.Info] |
Ligand.Info is a compilation of various publicly available databases of small molecules such as ChemBank, ChemPDB, KEGG, NCI, AKos GmbH, Asinex Ltd, and TimTec. The total size of the Meta-Database is 1 million entries. The compound records contain calculated three-dimensional coordinates and sometimes information about biological activity. Some molecules have information about FDA drug approving status or about anti-HIV activity. Meta-Database can be downloaded in SDF format and used for virtual high-throughput screening of new potential drugs. The database can also be screened using a Java-based tool.
| If you would like to add your compounds to the public Ligand.Info Meta-Database, |
| please, e-mail: Marcin von Grotthuss ( | | ) |
| Ligand.Info Meta-Database | 1,159,274 entries | gzip | or | zip | 0.5GB |
| ChemBank subset | 2,344 entries | gzip | or | zip | 1MB |
| ChemPDB subset | 4,009 entries | gzip | or | zip | 1MB |
| KEGG Ligand subset | 10,005 entries | gzip | or | zip | 4MB |
| Anti-HIV NCI subset | 42,689 entries | gzip | or | zip | 19MB |
| Drug-likeness NCI subset | 192,323 entries | gzip | or | zip | 67MB |
| Not annotated NCI subset | 15,237 entries | gzip | or | zip | 4MB |
| AKos GmbH subset | 544,391 entries | gzip | or | zip | 230MB |
| Asinex Ltd. subset | 348,276 entries | gzip | or | zip | 144MB |
| TimTec subset | 7,500 entries | gzip | or | zip | 3MB |
Please cite the Meta-Database:
von Grotthuss M, Koczyk G, Pas J, Wyrwicz LS, Rychlewski L
"Ligand.Info Small-Molecule Meta-Database"
Comb Chem High Throughput Screen. 2004 Dec;7(8):757-61.
[Library]
The Ligand-Info system is based on the assumption that small molecules with similar structure have similar functional (binding) properties. The developed system enables a fast and sensitive structural index based search for similar compounds in large databases. Index profiles, constructed by averaging indexes of related molecules are used to increase the specificity of the search. The utilization of the index profiles helps to focus on frequent, common features of a family of compounds.
The tool can interactively cluster sets of molecules and create index profiles on the user side and automatically download similar molecules from databases. All loaded molecules are automatically displaying using the Marvin viewer. The application requires Netscape 6.0 or IE 5.0 and the Java Runtime Environment 1.3, which can be automatically installed during the first use on MS Windows desktops. Manual installation is required by other systems such as Linux, Solaris, Macintosh, and IRIX.
Please cite the Ligand-Info Applet:
"Ligand-Info, searching for similar small compounds using index profiles."
von Grotthuss M, Pas J, Rychlewski L.
Bioinformatics. 2003 May 22;19(8):1041-2.
[Library]
