LigandBox

http://strcomp.protein.osaka-u.ac.jp/lbox_kegg/cgi-bin/lboxsch_input.cgi

LigandBox 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 about 4 millions of small chemical compounds, which may by commertially available. This WEB servers can search only the subset of LigandBox, KEGG_DRUG, a dataset of approved drugs. We plan to open the server for all of the compounds in LigandBox in the next year