| # | Compound | Alt poses | Score ▲ | Final rank | Inter norm | H-bonds | Contacts | Assessment ↕ | GDS |
|---|---|---|---|---|---|---|---|---|---|
| 1 |
ulfkktlib_3276
T04
|
0 | -25.557 | -0.6785 | -2.8396 | 3 | 5 | Promising | — |
| 2 |
TC287
T04
|
1 2 total |
-27.022 | 0.3592 | -1.8591 | 5 | 10 | Promising | — |
| 3 |
Z30206012
T04
|
0 | -20.560 | 1.6708 | -1.0232 | 2 | 11 | Weak | — |
| 4 |
NMT-TY0834
T04
|
0 | -25.241 | 0.0030 | -2.0054 | 4 | 11 | Promising | — |
| 5 |
Z55185189
T04
|
0 | -24.880 | 2.2803 | -1.0328 | 4 | 11 | Weak | — |
| 6 |
Z56948577
T05
|
0 | -26.402 | 2.9054 | -1.1427 | 3 | 15 | Weak |
UNSAFE
GDS₃ 0.465
P=32% |
| 7 |
Z275145784
T05
|
0 | -35.497 | 1.9280 | -1.0738 | 7 | 12 | Weak | — |
| 8 |
Z14342059
T05
|
0 | -22.087 | 3.8601 | -0.9169 | 8 | 13 | Reject |
SAFE
GDS₃ 0.323
P=62% |
| 9 |
Z56775819
T05
|
0 | -30.061 | 4.0647 | -1.1679 | 6 | 15 | Weak | — |
| 10 |
NMT-TY0545
T05
|
0 | -33.381 | 3.8919 | -1.2478 | 14 | 17 | Reject | — |
| 11 |
OHD_Leishmania_324
T11
|
0 | -23.761 | 1.3033 | -0.9567 | 2 | 15 | Promising | — |
| 12 |
Z28652141
T11
|
0 | -41.096 | 3.1926 | -0.7211 | 6 | 16 | Reject | — |
| 13 |
Z95963339
T11
|
0 | -19.475 | 3.5813 | -0.8467 | 2 | 15 | Weak | — |
| 14 |
KB_Leish_47
T11
|
0 | -23.389 | 3.6102 | -1.0364 | 4 | 15 | Weak | — |
| 15 |
Z20253414
T11
|
0 | -25.920 | 3.9750 | -0.9119 | 6 | 13 | Promising | — |
| 16 |
KB_chagas_219
T12
|
0 | -27.516 | 1.3004 | -0.9682 | 8 | 18 | Reject | — |
| 17 |
Z275022778
T12
|
0 | -29.280 | 4.0151 | -0.9400 | 7 | 18 | Weak | — |
| 18 |
Z27167190
T12
|
0 | -27.016 | 2.6097 | -1.3388 | 8 | 13 | Promising | — |
| 19 |
OHD_ACDS_73
T12
|
0 | -25.269 | 2.6168 | -0.9431 | 12 | 12 | Weak | — |
| 20 |
ulfkktlib_1132
T12
|
0 | -23.360 | 5.5071 | -1.0000 | 13 | 17 | Reject | — |
| 21 |
Z49576389
T17
|
0 | -23.965 | 3.2000 | -0.7672 | 9 | 20 | Reject | — |
| 22 |
OHD_Leishmania_480
T17
|
0 | -17.569 | 2.8420 | -0.6418 | 4 | 20 | Reject | — |
| 23 |
Z281786934
T17
|
0 | -23.353 | 2.7138 | -1.2949 | 6 | 11 | Promising | — |
| 24 |
Z1269163651
T17
|
0 | -23.334 | 2.9633 | -1.6394 | 11 | 14 | Reject | — |
| 25 |
OHD_MAC_47
T17
|
0 | -19.193 | 2.2105 | -0.6692 | 12 | 21 | Reject | — |
| 26 |
TC431
T18
|
0 | -25.313 | 2.2148 | -0.5171 | 3 | 16 | Reject | — |
| 27 |
Z1521554012
T18
|
0 | -19.032 | 2.6893 | -0.7519 | 5 | 13 | Reject | — |
| 28 |
OHD_MAC_16
T18
|
0 | -20.836 | 3.8829 | -0.7420 | 6 | 16 | Reject | — |
| 29 |
Z56824264
T18
|
0 | -19.339 | 1.3468 | -1.1673 | 3 | 13 | Weak | — |
| 30 |
KB_HAT_118
T18
|
0 | -11.278 | 3.6184 | -0.8969 | 5 | 15 | Reject | — |
| 31 |
KB_chagas_167
T19
|
0 | -29.413 | 4.0092 | -1.2492 | 7 | 18 | Reject | — |
| 32 |
ulfkktlib_987
T19
|
0 | -32.337 | 2.8725 | -1.0241 | 6 | 23 | Weak |
UNSAFE
GDS₃ 0.398
P=36% |
| 33 |
OHD_TC1_70
T19
|
0 | -32.990 | 1.6327 | -1.0906 | 4 | 19 | Weak | — |
| 34 |
OHD_TB2022_27
T19
|
0 | -31.697 | 4.1359 | -0.8809 | 12 | 14 | Reject | — |
| 35 |
ulfkktlib_2994
T19
|
0 | -34.782 | 2.0812 | -1.1715 | 7 | 19 | Weak | — |
| 36 |
Z56174682
T20
|
0 | -18.512 | 4.2078 | -0.9042 | 6 | 7 | Weak | — |
| 37 |
NMT-TY0562
T20
|
0 | -19.727 | 1.8318 | -0.9487 | 6 | 10 | Weak | — |
| 38 |
Z18651473
T20
|
0 | -16.943 | 3.1063 | -0.6127 | 6 | 9 | Weak |
SAFE
GDS₃ 0.435
P=76% |
| 39 |
MK29
T20
|
0 | -17.732 | 3.2733 | -0.7928 | 6 | 10 | Weak | — |
| 40 |
Z19459210
T20
|
0 | -14.838 | 3.1112 | -0.6676 | 8 | 10 | Reject | — |
| 41 |
OHD_MAC_78
T21
|
0 | -23.547 | 1.6176 | -1.2413 | 12 | 16 | Reject | — |
| 42 |
TC345
T21
|
1 2 total |
-27.174 | 1.8620 | -1.7107 | 9 | 13 | Promising | — |
| 43 |
TC107
T21
|
0 | -24.330 | 1.5074 | -1.0138 | 6 | 15 | Reject | — |
| 44 |
TC64
T21
|
0 | -23.275 | 1.9081 | -0.8828 | 5 | 16 | Weak | — |
| 45 |
TC152
T21
|
0 | -28.468 | 1.9514 | -0.8439 | 7 | 16 | Weak | — |
| 46 |
Z30002984
T22
|
0 | -29.769 | 4.4571 | -0.8931 | 10 | 24 | Weak | — |
| 47 |
Z79567126
T22
|
0 | -30.181 | 4.8260 | -0.9761 | 9 | 23 | Weak | — |
| 48 |
Z56832742
T22
|
0 | -30.583 | 2.3607 | -1.2469 | 10 | 21 | Reject | — |
| 49 |
KB_HAT_22
T22
|
0 | -30.000 | 2.4174 | -1.1963 | 9 | 19 | Promising | — |
| 50 |
OHD_TC1_194
T22
|
0 | -33.839 | 5.8104 | -0.8286 | 9 | 20 | Reject |
SAFE
GDS₃ 0.443
P=76% |
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