LigandBox(LIGANDs Data Base Open and eXtensible) is a 'ready-to-dock' database of small chemical compounds, for virtual drug screening on computer docking studies. It contains the 3D molecular structures including full hydrogen atoms with atomic charges for each compounds.
LigandBox has been developed by JBIC, as one component of the molecular simulation system myPresto, supported by NEDO. A searching is perfomed using the kcombu program.
3D conformations of compounds were generated from 2D structural data, kindly provided by Namiki Shoji Co.,Ltd. and KEGG DRUG database.
The KEGG DRUG database has links to LigandBox. It can search by generic /trade names of a compound, such as 'tamiflu'.
Chemical structures in this database were computationally generated, may not be identical to structures of compounds stored in supplying companies.
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