Table 2.
List of the 10 top hits obtained after docking of ~1200 compounds from the FDA approved list of drugs (February 2008) to BA2930. Compounds are ranked by their 'XP Gscore'. Extended list containing the first one hundred hits is provided in the Supplementary Materials.
Compound name | Therapeutic Category |
Structure | XP GScore |
|
---|---|---|---|---|
1 | Paromomycin | Antibacterial; Antiamebic | ![]() |
−13.3 |
2 | Kanamycin C | Antibacterial | ![]() |
−12.4 |
3 | Amikacin | Antibacterial | ![]() |
−12.1 |
4 | Streptomycin B | Antibacterial | ![]() |
−12.1 |
5 | Streptomycin A | Antibacterial | ![]() |
−11.0 |
6 | Lividomycin | Antibacterial | ![]() |
−11.0 |
7 | Deferoxamine | Parenteral chelating agent | ![]() |
−10.6 |
8 | Dihydrostreptomycin | Antibacterial | ![]() |
−10.5 |
9 | Neomycin B | Antibacterial | ![]() |
−10.1 |
10 | Kanamycin A | Antibacterial | ![]() |
−10.1 |