Compound selection was based on a set of criteria in addition to favorable docking scores, since docking scores are known not to correlate well with binding free energies . Four compounds were selected for synthesis based on the combined consideration of the following criteria: (i) binding mode in TbPTR1 reproducing the 2-aminobenzothiazole binding mode, as observed in the previous work (e.g., see Fig. ); and with the 3,4-dichlorophenyl moiety located in either subpocket C or in subpocket D; (ii) better or comparable top docking score than the reference compound V; (iii) acceptable predicted in silico ADMET properties; (iv) synthetic feasibility and availability of reagents, which was evaluated by expert opinion.