Here, We host a fully filtered compound libraries comprising data around 3,48,000 compounds ready to be used for molecular docking or virtual screening and descriptor studies etc, pertaining to drug discovery.
We have divided the library into managable fragments of 3000 compounds in each piece. (We call them "parts"). Therefore, in the following tables, each part corresponds to data of 3000 compounds.
Each part in following tables has undergone salt removal, library formatting, library filtering on basis of standard physicochemical and sub-structure filtering procedure.
Click on any part to obtain its details of filtering statistics, information on main physicochemical descriptors analysis, report on problematic and undesirable substructure moieties.
Thus, at this stage, all the filtered compounds are present in two dimension. However,for further virtual screening procedure, compounds are needed in its 3D form. Therefore, we next generated 3D conformers of all filtered molecules. These 3D conformers in mol2 format can now be directly subjected to virtual screening against therapeutic targets.
Click on any part in following tables to download the compound libraries in mol2 format. Just right click and save target as.