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. Author manuscript; available in PMC: 2012 Jul 15.
Published in final edited form as: J Mol Biol. 2011 May 13;410(3):411–423. doi: 10.1016/j.jmb.2011.04.076

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 graphic file with name nihms304569t1.jpg −13.3
2 Kanamycin C Antibacterial graphic file with name nihms304569t2.jpg −12.4
3 Amikacin Antibacterial graphic file with name nihms304569t3.jpg −12.1
4 Streptomycin B Antibacterial graphic file with name nihms304569t4.jpg −12.1
5 Streptomycin A Antibacterial graphic file with name nihms304569t5.jpg −11.0
6 Lividomycin Antibacterial graphic file with name nihms304569t6.jpg −11.0
7 Deferoxamine Parenteral chelating agent graphic file with name nihms304569t7.jpg −10.6
8 Dihydrostreptomycin Antibacterial graphic file with name nihms304569t8.jpg −10.5
9 Neomycin B Antibacterial graphic file with name nihms304569t9.jpg −10.1
10 Kanamycin A Antibacterial graphic file with name nihms304569t10.jpg −10.1