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. 2018 Oct 8;8:14921. doi: 10.1038/s41598-018-33354-6

Table 4.

AAHPRR.15model phase screening results (PDB ID: 4EY7).

Structure Compound name Num Sites Matched Matched Ligand Sites Align Score Fitness Pred Activity(1) Vector Score Volume Score
graphic file with name 41598_2018_33354_Figa_HTML.gif 7a 4 A(6) A(-) H(10) P(13) R(-) R(17) 1.070 0.797 5.226 0.534 0.193
graphic file with name 41598_2018_33354_Figb_HTML.gif 7b 4 A(4) A(5) H(-) P(-) R(14) R(16) 1.156 0.864 5.360 0.608 0.232
graphic file with name 41598_2018_33354_Figc_HTML.gif 7c 4 A(2) A(-) H(-) P(12) R(15) R(14) 1.104 0.801 5.468 0.445 0.304
graphic file with name 41598_2018_33354_Figd_HTML.gif 7d 4 A(4) A(2) H(7) P(-) R(12) R(-) 1.100 0.774 5.484 0.568 0.151
graphic file with name 41598_2018_33354_Fige_HTML.gif 7e 4 A(3) A(4) H(-) P(-) R(16) R(18) 1.443 0.749 5.500 0.649 0.240
graphic file with name 41598_2018_33354_Figf_HTML.gif 7 f 4 A(4) A(1) H(-) P(-) R(15) R(13) 1.563 0.560 5.456 0.544 0.227
graphic file with name 41598_2018_33354_Figg_HTML.gif 7 g 4 A(1) A(-) H(12) P(15) R(-) R(17) 1.083 0.940 5.488 0.695 0.181
graphic file with name 41598_2018_33354_Figh_HTML.gif 7 h 4 A(5) A(3) H(-) P(17) R(-) R(20) 0.881 0.989 5.353 0.637 0.184
graphic file with name 41598_2018_33354_Figi_HTML.gif 7i 4 A(-) A(9) H(-) P(19) R(23) R(20) 1.147 1.023 5.419 0.760 0.234
graphic file with name 41598_2018_33354_Figj_HTML.gif 7j 4 A(4) A(5) H(-) P(-) R(15) R(18) 1.137 1.074 5.464 0.777 0.262
graphic file with name 41598_2018_33354_Figk_HTML.gif 7k 4 A(6) A(3) H(-) P(-) R(19) R(15) 0.872 1.025 5.078 0.580 0.272
graphic file with name 41598_2018_33354_Figl_HTML.gif 7 l 4 A(2) A(4) H(-) P(-) R(17) R(20) 1.287 0.799 5.239 0.636 0.213
graphic file with name 41598_2018_33354_Figm_HTML.gif 7 m 4 A(4) A(-) H(-) P(13) R(14) R(18) 1.146 0.945 5.374 0.639 0.276
graphic file with name 41598_2018_33354_Fign_HTML.gif 7n 4 A(3) A(-) H(-) P(13) R(15) R(19) 1.092 0.989 5.365 0.644 0.286
graphic file with name 41598_2018_33354_Figo_HTML.gif 7o 6 A(3) A(6) H(11) P(16) R(20) R(19) 1.304 0.813 5.319 0.653 0.246
graphic file with name 41598_2018_33354_Figp_HTML.gif 7p 4 A(1) A(4) H(-) P(-) R(17) R(19) 0.884 1.017 5.369 0.598 0.253
graphic file with name 41598_2018_33354_Figq_HTML.gif 7q 4 A(1) A(-) H(-) P(12) R(15) R(14) 1.274 0.594 5.473 0.357 0.278
graphic file with name 41598_2018_33354_Figr_HTML.gif 7r 4 A(3) A(1) H(-) P(11) R(-) R(12) 0.895 1.069 5.425 0.693 0.215
graphic file with name 41598_2018_33354_Figs_HTML.gif 7 s 4 A(3) A(1) H(-) P(11) R(-) R(13) 0.906 1.061 5.457 0.677 0.229
graphic file with name 41598_2018_33354_Figt_HTML.gif 7n 4 A(2) A(3) H(-) P(-) R(13) R(16) 1.123 0.880 5.470 0.634 0.204
graphic file with name 41598_2018_33354_Figu_HTML.gif 7t 5 A(3) A(2) H(-) P(12) R(15) R(14) 1.388 0.877 5.379 0.690 0.319
graphic file with name 41598_2018_33354_Figv_HTML.gif 7 u 5 A(4) A(2) H(8) P(10) R(14) R(-) 1.529 0.571 5.438 0.652 0.152
graphic file with name 41598_2018_33354_Figw_HTML.gif 7 v 4 A(6) A(2) H(-) P(-) R(15) R(13) 1.118 1.014 5.268 0.736 0.232
graphic file with name 41598_2018_33354_Figx_HTML.gif 7w 5 A(1) A(4) H(-) P(12) R(15) R(13) 1.532 0.752 5.372 0.711 0.276
graphic file with name 41598_2018_33354_Figy_HTML.gif 7 x 4 A(1) A(-) H(11) P(12) R(-) R(13) 1.243 0.917 5.265 0.757 0.185
graphic file with name 41598_2018_33354_Figz_HTML.gif 7 y 5 A(4) A(1) H(-) P(11) R(14) R(12) 1.727 0.341 5.470 0.501 0.215
graphic file with name 41598_2018_33354_Fig27_HTML.gif 7z 5 A(-) A(3) H(14) P(19) R(23) R(21) 1.558 0.681 4.920 0.712 0.223
graphic file with name 41598_2018_33354_Fig28_HTML.gif 5a 4 A(2) A(-) H(-) P(8) R(9) R(13) 1.207 1.134 5.590 0.828 0.311
graphic file with name 41598_2018_33354_Fig29_HTML.gif 5b 4 A(2) A(-) H(-) P(8) R(10) R(11) 1.305 1.102 6.120 0.893 0.268
graphic file with name 41598_2018_33354_Fig30_HTML.gif 5c 4 A(2) A(-) H(-) P(7) R(9) R(8) 1.368 1.121 5.809 0.918 0.299
graphic file with name 41598_2018_33354_Fig31_HTML.gif 6a 4 A(3) A(-) H(-) P(9) R(13) R(12) 0.994 1.323 5.731 0.810 0.403
graphic file with name 41598_2018_33354_Fig32_HTML.gif 6b 4 A(3) A(-) H(-) P(9) R(13) R(14) 0.559 1.244 5.558 0.633 0.302
graphic file with name 41598_2018_33354_Fig33_HTML.gif 6c 4 A(3) A(-) H(-) P(8) R(10) R(9) 1.330 1.175 5.594 0.923 0.326