Target Analysis Report
22 targets · 14,918 poses · 13,746 accepted · fairmol
22Targets
14,918Total poses
13,746Accepted poses
92.1%Acceptance rate
-90.34Best score (kJ/mol, T19)
| Target | Name | PDB | Total | Accepted | Acc% | Best (kJ/mol) | Avg (kJ/mol) | Avg H-bonds |
|---|---|---|---|---|---|---|---|---|
| T01 | Human DHFR | 5SD8 | 678 | 669 | 98.7% | -51.86 | -25.14 | 4.4 |
| T02 | Human DHFR | 5SD8 | 677 | 650 | 96.0% | -63.55 | -24.97 | 3.8 |
| T03 | L. major DHFR | — | 678 | 660 | 97.3% | -61.17 | -25.71 | 4.6 |
| T04 | L. major PTR1 | 7PXX | 677 | 648 | 95.7% | -69.80 | -24.38 | 3.7 |
| T05 | L. major PTR1 | 7PXX | 676 | 640 | 94.7% | -47.04 | -27.77 | 6.9 |
| T06 | T. brucei DHFR | 8RHT | 677 | 647 | 95.6% | -43.53 | -20.59 | 3.0 |
| T07 | T. brucei PTR1 | 6RX6 | 678 | 640 | 94.4% | -74.39 | -29.40 | 5.9 |
| T08 | T. brucei PTR1 | 6RX6 | 677 | 653 | 96.5% | -63.86 | -31.21 | 6.7 |
| T09 | L. major DHFR-TS | — | 678 | 650 | 95.9% | -55.53 | -25.26 | 5.4 |
| T10 | L. infantum R5P | — | 678 | 605 | 89.2% | -48.06 | -22.98 | 11.3 |
| T11 | L. infantum SIR2 | — | 678 | 661 | 97.5% | -49.02 | -22.81 | 5.0 |
| T12 | T. brucei R5P | 6FXS | 678 | 594 | 87.6% | -56.31 | -26.63 | 10.6 |
| T13 | T. brucei ODC (Active site) | 1F3T | 678 | 438 | 64.6% | -58.15 | -26.93 | 9.8 |
| T14 | T. brucei ODC (G418 binding site) | 1NJJ | 678 | 629 | 92.8% | -53.26 | -21.96 | 6.4 |
| T15 | T. brucei TR (Dimer cleft site) | 9IFF | 679 | 646 | 95.1% | -51.48 | -23.12 | 4.9 |
| T16 | T. brucei TR (Dimer interface (site 2)) | 6RB5 | 678 | 651 | 96.0% | -57.56 | -22.87 | 4.5 |
| T17 | T. brucei TR (Doorstop site) | 5S9T | 678 | 603 | 88.9% | -67.07 | -21.96 | 6.0 |
| T18 | T. brucei TR (Mepacrine binding site (MBS, site 1)) | 6RB5 | 680 | 663 | 97.5% | -59.58 | -20.29 | 4.8 |
| T19 | T. brucei TR (NADPH binding site) | 2WOV | 678 | 613 | 90.4% | -90.34 | -31.40 | 6.6 |
| T20 | T. brucei TR (Z-site (fragment hotspot)) | 9IFH | 679 | 646 | 95.1% | -53.88 | -19.09 | 5.6 |
| T21 | T. cruzi R5P | 3K7O | 680 | 598 | 87.9% | -69.32 | -24.27 | 10.1 |
| T22 | L. donovani rab5a | — | 680 | 542 | 79.7% | -64.61 | -29.76 | 10.6 |
Cross-target score distributions
Acceptance rate per target (%)
Best docking score per target (kJ/mol)
Total poses vs acceptance — bubble size = accepted
Score distributions — all targets
Cross-target residue contact frequency (% accepted poses)
Chemical space
MW vs logP — best 50 per target (Ro5 guidelines)
Chart
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