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.


Part 1 Part 2 Part 3 Part 4 Part 5 Part 6 Part 7 Part 8 Part 9 Part 10
Part 11 Part 12 Part 13 Part 14 Part 15 Part 16 Part 17 Part 18 Part 19 Part 20
Part 21 Part 22 Part 23 Part 24 Part 25 Part 26 Part 27 Part 28 Part 29 Part 30
Part 31 Part 32 Part 33 Part 34 Part 35 Part 36 Part 37 Part 38 Part 39 Part 40
Part 41 Part 42 Part 43 Part 44 Part 45 Part 46 Part 47 Part 48 Part 49 Part 50
Part 51 Part 52 Part 53 Part 54 Part 55 Part 56 Part 57 Part 58 Part 59 Part 60
Part 61 Part 62 Part 63 Part 64 Part 65 Part 66 Part 67 Part 68 Part 69 Part 70
Part 71 Part 72 Part 73 Part 74 Part 75 Part 76 Part 77 Part 78 Part 79 Part 80
Part 81 Part 82 Part 83 Part 84 Part 85 Part 86 Part 87 Part 88 Part 89 Part 90
Part 91 Part 92 Part 93 Part 94 Part 95 Part 96 Part 97 Part 98 Part 99 Part 100
Part 101 Part 102 Part 103 Part 104 Part 105 Part 106 Part 107 Part 108 Part 109 Part 110
Part 111 Part 112 Part 113 Part 114 Part 115 Part 116 Part 117

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.


Part 1 Part 2 Part 3 Part 4 Part 5 Part 6 Part 7 Part 8 Part 9 Part 10
Part 11 Part 12 Part 13 Part 14 Part 15 Part 16 Part 17 Part 18 Part 19 Part 20
Part 21 Part 22 Part 23 Part 24 Part 25 Part 26 Part 27 Part 28 Part 29 Part 30
Part 31 Part 32 Part 33 Part 34 Part 35 Part 36 Part 37 Part 38 Part 39 Part 40
Part 41 Part 42 Part 43 Part 44 Part 45 Part 46 Part 47 Part 48 Part 49 Part 50
Part 51 Part 52 Part 53 Part 54 Part 55 Part 56 Part 57 Part 58 Part 59 Part 60
Part 61 Part 62 Part 63 Part 64 Part 65 Part 66 Part 67 Part 68 Part 69 Part 70
Part 71 Part 72 Part 73 Part 74 Part 75 Part 76 Part 77 Part 78 Part 79 Part 80
Part 81 Part 82 Part 83 Part 84 Part 85 Part 86 Part 87 Part 88 Part 89 Part 90
Part 91 Part 92 Part 93 Part 94 Part 95 Part 96 Part 97 Part 98 Part 99 Part 100
Part 101 Part 102 Part 103 Part 104 Part 105 Part 106 Part 107 Part 108 Part 109 Part 110
Part 111 Part 112 Part 113 Part 114 Part 115 Part 116 Part 117