Table 1.
Combinatorial library of chemical compounds which represents the number of input compounds in different parameters of Glide Schrodinger suite software and number of outputs compounds.
| Zinc | 358399 | 35831 | 3576 | 349 | 349 |
|---|---|---|---|---|---|
| SchrodingerDB | 416151 | 41615 | 4161 | 416 | 415 |
| TimTec | 9211 | 921 | 92 | 09 | 09 |
| PUBCHEM | 21592 | 2159 | 215 | 21 | 20 |
| Not annotated NCI | 17487 | 1748 | 174 | 17 | 01 |
| Marine | 419 | 41 | 04 | 01 | 01 |
| DrugBank | 5352 | 532 | 52 | 08 | 08 |
| ChemBank | 3919 | 391 | 39 | 3 | 03 |
| Anti HIV NCI | 10100 | 1010 | 101 | 10 | 10 |
| Drug Likness NCI | 200052 | 20005 | 2000 | 200 | 200 |
| Asinex Ltd. | 86748 | 8674 | 867 | 86 | 86 |
| ChEBI | 42089 | 0 | 0 | 0 | 0 |
| Total | 1171519 | 112927 | 11281 | 1120 | 1120 |
Top 20 screened compounds were shortlisted on the basis of docking scores (range −13.041 to −8.0).