Cheminformatics Models for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase

Figure 3

Docked molecules. (a) FAD and all the actives (b)–(k) corresponding to 10 enriched scaffolds in the enzyme TGR.

(a) FAD

(b) CSc1nnc(-c2ccco2)c(n1)-c1ccco1

(c) ON(=O)C(=C)C(CI)=C(CI)CI

(d) Clc1ncsc1∖C=N∖NC=O

(e) Cn1cnc(c1S)N(O)=O

(f) OC1CCC=C(O1)C(=O)NCC#C

(g) CCSCc1ccco1

(h) c1coc(c1)-c1cscn1

(i) Cc1nc(oc1C)-c1cccs1

(j) CC=C1C(C)CCC=C1C

(k) c1coc(c1)=c1ccnn1