40 compounds in matrix
147 best compound-target hits listed
10 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T04 | T05 | T11 | T12 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_36 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_HAT_118 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_HAT_125 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_HAT_138 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_HAT_192 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_HAT_22 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_HAT_98 | 1.000 | 1.000 | 2 | 1.00 | 1.00 | ||||||||
| KB_Leish_34 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_Leish_39 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_Leish_47 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_chagas_167 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_chagas_219 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_chagas_52 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| KB_chagas_54 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| MK132 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| MK15 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| MK155 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| MK29 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0141 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0406 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0428 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0545 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0562 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0612 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0616 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0622 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| NMT-TY0834 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_ACDS_73 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_Babesia_21 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_DCM_44 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_Leishmania_257 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_Leishmania_324 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_Leishmania_480 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_MAC_16 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_MAC_47 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_MAC_49 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_MAC_78 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_TB2020_31 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_TB2020_34 | 1.000 | 1.000 | 1 | 1.00 | |||||||||
| OHD_TB2021_14 | 1.000 | 1.000 | 1 | 1.00 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_3276 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.5568 | -2.83964 | 5 | 3 | Pose |
| ulfkktlib_1198 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.3814 | -2.76071 | 7 | 10 | Pose |
| Z56174682 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -18.5122 | -0.904172 | 7 | 6 | Pose |
| Z55982019 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.1789 | -1.69927 | 9 | 4 | Pose |
| Z19316089 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.4601 | -0.746492 | 9 | 1 | Pose |
| NMT-TY0428 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -26.5627 | -1.44878 | 9 | 6 | Pose |
| Z18651473 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -16.9428 | -0.612697 | 9 | 6 | Pose |
| OHD_TbNat_16 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.7472 | -0.672281 | 9 | 8 | Pose |
| OHD_DCM_44 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.0779 | -0.495573 | 9 | 3 | Pose |
| TC287 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.0217 | -1.85909 | 10 | 5 | Pose |
| Z19459210 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -14.8384 | -0.667648 | 10 | 8 | Pose |
| MK29 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -17.732 | -0.792808 | 10 | 6 | Pose |
| NMT-TY0562 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.7272 | -0.948695 | 10 | 6 | Pose |
| Z55185189 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.8801 | -1.03284 | 11 | 4 | Pose |
| NMT-TY0834 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.2406 | -2.00541 | 11 | 4 | Pose |
| Z30206012 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.5596 | -1.0232 | 11 | 2 | Pose |
| Z49724748 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.7407 | -1.11611 | 11 | 6 | Pose |
| Z1162463429 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -28.3012 | -1.74651 | 11 | 5 | Pose |
| NMT-TY0141 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.4851 | -1.99514 | 11 | 5 | Pose |
| TC345 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.7052 | -1.51499 | 11 | 10 | Pose |
| NMT-TY0406 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -28.7348 | -1.2932 | 11 | 10 | Pose |
| Z281786934 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.3526 | -1.29489 | 11 | 6 | Pose |
| KB_HAT_138 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -12.8472 | -0.667012 | 11 | 4 | Pose |
| KB_HAT_98 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.6303 | -0.766642 | 11 | 7 | Pose |
| TC261 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.8234 | -1.37776 | 12 | 5 | Pose |
| Z49719002 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -32.6489 | -1.96567 | 12 | 13 | Pose |
| Z223039568 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.9441 | -1.21466 | 12 | 3 | Pose |
| Z275145784 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -35.4971 | -1.07377 | 12 | 7 | Pose |
| OHD_ACDS_73 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.2687 | -0.943091 | 12 | 12 | Pose |
| Z275022726 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.6201 | -0.993888 | 12 | 6 | Pose |
| Z49643066 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.1633 | -0.455559 | 12 | 5 | Pose |
| KB_HAT_192 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.8523 | -0.731133 | 13 | 3 | Pose |
| Z14342059 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -22.0869 | -0.916895 | 13 | 8 | Pose |
| Z16211652 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -31.5508 | -1.20279 | 13 | 4 | Pose |
| Z44425700 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.1874 | -1.27859 | 13 | 7 | Pose |
| Z19114457 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -28.1057 | -1.4263 | 13 | 6 | Pose |
| Z20253414 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.92 | -0.911876 | 13 | 6 | Pose |
| Z27167190 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.0162 | -1.33883 | 13 | 8 | Pose |
| Z27682747 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.6471 | -1.44082 | 13 | 8 | Pose |
| NMT-TY0622 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.9983 | -0.86609 | 13 | 5 | Pose |
| Z1521554012 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.032 | -0.751854 | 13 | 5 | Pose |
| Z56802793 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.4768 | -1.25601 | 13 | 6 | Pose |
| Z49610429 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.5604 | -0.839394 | 13 | 6 | Pose |
| Z56824264 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.339 | -1.16728 | 13 | 3 | Pose |
| Z57198680 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.2853 | -1.33496 | 13 | 5 | Pose |
| Z49628846 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -18.7802 | -0.717772 | 13 | 4 | Pose |
| TC345 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.1737 | -1.71071 | 13 | 9 | Pose |
| Z29514151 | T04 contact-richness fallback |
T04 selection_import_t04 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -22.8648 | -0.788684 | 14 | 3 | Pose |
| ulfkktlib_1973 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.6421 | -1.64615 | 14 | 10 | Pose |
| Z49894309 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -30.045 | -1.11702 | 14 | 6 | Pose |
| Z31287542 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.0241 | -0.737126 | 14 | 7 | Pose |
| Z2235487241 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.372 | -1.10997 | 14 | 5 | Pose |
| ulfkktlib_901 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -26.0884 | -1.23571 | 14 | 5 | Pose |
| Z1521553711 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.8917 | -1.1889 | 14 | 6 | Pose |
| Z1269163651 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.3336 | -1.63935 | 14 | 11 | Pose |
| OHD_TB2022_27 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -31.6966 | -0.880898 | 14 | 12 | Pose |
| KB_Leish_34 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.3913 | -0.639517 | 14 | 3 | Pose |
| Z432415022 | T20 contact-richness fallback |
T20 selection_import_t20 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -17.6668 | -0.566642 | 14 | 2 | Pose |
| Z56065053 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.3388 | -1.12281 | 14 | 10 | Pose |
| Z20255081 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.5305 | -0.97422 | 15 | 8 | Pose |
| Z56948577 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -26.402 | -1.14268 | 15 | 3 | Pose |
| Z16382399 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -32.4051 | -1.06871 | 15 | 7 | Pose |
| OHD_TB2021_16 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -32.0207 | -1.46053 | 15 | 5 | Pose |
| Z56775819 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -30.0605 | -1.16787 | 15 | 6 | Pose |
| KB_Leish_47 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.389 | -1.03637 | 15 | 4 | Pose |
| OHD_Leishmania_324 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.7613 | -0.956726 | 15 | 2 | Pose |
| Z95963339 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.4748 | -0.846672 | 15 | 2 | Pose |
| Z169788636 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.3976 | -1.10482 | 15 | 7 | Pose |
| ulfkktlib_2320 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.4424 | -0.960596 | 15 | 10 | Pose |
| Z44851670 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.1685 | -1.16319 | 15 | 12 | Pose |
| TC287 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.4615 | -1.32219 | 15 | 9 | Pose |
| KB_chagas_54 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -16.6469 | -0.839296 | 15 | 3 | Pose |
| KB_HAT_118 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -11.2779 | -0.89686 | 15 | 5 | Pose |
| TC455 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.9399 | -0.920644 | 15 | 6 | Pose |
| TC107 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.3297 | -1.01378 | 15 | 6 | Pose |
| OHD_TB2021_14 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -22.4989 | -1.26142 | 15 | 8 | Pose |
| Z1980898745 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -28.7803 | -1.12464 | 16 | 8 | Pose |
| KB_Leish_39 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.6678 | -0.666954 | 16 | 2 | Pose |
| Z28652141 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -41.0965 | -0.721102 | 16 | 6 | Pose |
| Z19316134 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -28.1543 | -0.869805 | 16 | 7 | Pose |
| Z44426342 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.4848 | -0.76659 | 16 | 7 | Pose |
| Z334929348 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.4843 | -1.38928 | 16 | 9 | Pose |
| Z56902329 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.1339 | -1.05976 | 16 | 4 | Pose |
| Z18610305 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.5512 | -0.895436 | 16 | 9 | Pose |
| Z151832316 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.0842 | -0.784314 | 16 | 6 | Pose |
| OHD_TbNat_65 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.2409 | -0.928097 | 16 | 8 | Pose |
| Z1501485359 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.1816 | -0.743837 | 16 | 5 | Pose |
| TC431 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.3129 | -0.517108 | 16 | 3 | Pose |
| Z56811592 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.4353 | -0.975966 | 16 | 6 | Pose |
| OHD_MAC_16 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.8359 | -0.74205 | 16 | 6 | Pose |
| Z32377576 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.4979 | -0.955549 | 16 | 11 | Pose |
| OHD_MAC_78 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.5473 | -1.24134 | 16 | 12 | Pose |
| TC64 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.2746 | -0.882832 | 16 | 5 | Pose |
| TC152 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -28.4685 | -0.843861 | 16 | 7 | Pose |
| MK132 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.4043 | -0.86354 | 16 | 16 | Pose |
| Z53223394 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.8899 | -1.53436 | 16 | 10 | Pose |
| NMT-TY0545 | T05 contact-richness fallback |
T05 selection_import_t05 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -33.3813 | -1.24782 | 17 | 14 | Pose |
| OSA_Lib_227 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -22.4603 | -0.667348 | 17 | 2 | Pose |
| OHD_TbNat_2 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -26.1336 | -1.1562 | 17 | 11 | Pose |
| Z28180197 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -39.9981 | -1.16332 | 17 | 10 | Pose |
| ulfkktlib_1132 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.3598 | -0.999987 | 17 | 13 | Pose |
| NMT-TY0616 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.9187 | -0.853946 | 17 | 12 | Pose |
| Z44847963 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.6577 | -0.862379 | 17 | 7 | Pose |
| Z27504791 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.7986 | -0.894262 | 17 | 9 | Pose |
| MK155 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -26.73 | -0.971128 | 17 | 9 | Pose |
| OHD_MAC_49 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -22.4469 | -0.810316 | 17 | 16 | Pose |
| ulfkktlib_2881 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.8472 | -1.2715 | 17 | 11 | Pose |
| KB_chagas_52 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.6318 | -0.786143 | 17 | 10 | Pose |
| ulfkktlib_135 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.6527 | -0.844018 | 17 | 11 | Pose |
| Z275022778 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.2802 | -0.939961 | 18 | 7 | Pose |
| KB_chagas_219 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.5158 | -0.968212 | 18 | 8 | Pose |
| OHD_Leishmania_257 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.7338 | -0.77618 | 18 | 3 | Pose |
| Z68347375 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.0519 | -0.780771 | 18 | 4 | Pose |
| ulfkktlib_3698 | T18 contact-richness fallback |
T18 selection_import_t18 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -20.2832 | -0.533445 | 18 | 4 | Pose |
| KB_chagas_167 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.413 | -1.24918 | 18 | 7 | Pose |
| KB_HAT_125 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -30.0238 | -0.98876 | 18 | 10 | Pose |
| NMT-TY0612 | T21 contact-richness fallback |
T21 selection_import_t21 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -25.0504 | -0.858686 | 18 | 13 | Pose |
| Z166606608 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.863 | -1.16704 | 18 | 7 | Pose |
| Z30932242 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.7594 | -1.28076 | 18 | 12 | Pose |
| TC490 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -21.92 | -0.951026 | 19 | 6 | Pose |
| OHD_Babesia_21 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.6619 | -0.810885 | 19 | 12 | Pose |
| KB_HAT_98 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -35.8251 | -1.2851 | 19 | 9 | Pose |
| OHD_TC1_70 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -32.9896 | -1.09065 | 19 | 4 | Pose |
| ulfkktlib_2994 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -34.7818 | -1.17149 | 19 | 7 | Pose |
| Z54323248 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -27.3404 | -1.08077 | 19 | 8 | Pose |
| KB_HAT_22 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.9995 | -1.19631 | 19 | 9 | Pose |
| OSA_Lib_54 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.5218 | -1.15682 | 19 | 10 | Pose |
| OHD_TB2020_34 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.2208 | -0.849387 | 20 | 7 | Pose |
| MK15 | T11 contact-richness fallback |
T11 selection_import_t11 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -26.0821 | -0.719885 | 20 | 7 | Pose |
| Z184977544 | T12 contact-richness fallback |
T12 selection_import_t12 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -24.9518 | -1.10561 | 20 | 10 | Pose |
| OHD_Leishmania_480 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -17.5687 | -0.641834 | 20 | 4 | Pose |
| Z49576389 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.9647 | -0.767238 | 20 | 9 | Pose |
| OHD_TB2021_32 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -28.6459 | -1.53566 | 20 | 10 | Pose |
| OHD_TC1_194 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -33.8389 | -0.828577 | 20 | 9 | Pose |
| Z56935326 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -31.0983 | -0.891214 | 20 | 4 | Pose |
| OHD_MAC_47 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -19.1927 | -0.669199 | 21 | 12 | Pose |
| OSA_Lib_223 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -23.7216 | -0.574683 | 21 | 2 | Pose |
| GemmaOHDUnisi_36 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.5785 | -1.08489 | 21 | 6 | Pose |
| Z56832742 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -30.5829 | -1.24686 | 21 | 10 | Pose |
| Z49605162 | T17 contact-richness fallback |
T17 selection_import_t17 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -26.3408 | -0.702863 | 22 | 5 | Pose |
| OHD_TB2020_31 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.2147 | -1.04312 | 22 | 4 | Pose |
| Z275024592 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -32.0683 | -1.09282 | 22 | 3 | Pose |
| Z56964569 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -30.7167 | -1.06968 | 22 | 6 | Pose |
| ulfkktlib_987 | T19 contact-richness fallback |
T19 selection_import_t19 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -32.3368 | -1.02415 | 23 | 6 | Pose |
| Z79567126 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -30.1806 | -0.976122 | 23 | 9 | Pose |
| ulfkktlib_3457 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -32.1376 | -1.50904 | 23 | 11 | Pose |
| Z30002984 | T22 contact-richness fallback |
T22 selection_import_t22 |
1.000 | 1.000 | 1.000 | contact_richness | final_rank_score | -29.7688 | -0.893083 | 24 | 10 | Pose |