Table sd1. Ligand libraries used in the study.
| Library | Number of compounds | Database | Description | Source: available for download from the following online databases |
|---|---|---|---|---|
| Natural products with experimentally verified in vivo activity | 1,500 | Zinc | SDF files of approved natural products with in vivo efficacy |
http://blaster.docking.org/zinc/.
(RRID:SCR_002700) |
| Food and Drug Administration (FDA) approved medications | 1,100 | DrugBank | SDF files of FDA approved drugs |
http://www.drugbank.ca/.
(RRID:SCR_002700) |
| FDA approved medications | 1,614 | Zinc | SDF files of FDA approved drugs |
http://blaster.docking.org/zinc/.
(RRID:SCR_002700) |
| Worldwide (not FDA) approved medications | 3,440 | DrugBank | SDF files of worldwide approved drugs non-FDA |
http://www.drugbank.ca/.
(RRID:SCR_002700) |
| Worldwide (not FDA) approved medications | 4,288 | Zinc | SDF files of FDA approved drugs |
http://blaster.docking.org/zinc/.
(RRID:SCR_002700) |
| Naturaceuticals | 74 | DrugBank | SDF files of approved natraceutics |
http://www.drugbank.ca/.
(RRID:SCR_002700) |
| Final Comprehensive library compiled composed of all compounds listed above, redundant structures were excluded | 7,476 | DrugBank and Zinc | SDF files of all FDA and worldwide approved medications and natural products in addition to natural products with verified physiological activity |
http://www.drugbank.ca/.
(RRID:SCR_002700) http://blaster.docking.org/zinc/. (RRID:SCR_002700) |