FAIRMol

Docking experiments

All docking campaigns in the active database.

DB fairmol
Ligand priority Compounds Protein structures
Human DHFR Human ★ Native
T01 · 678 poses · 661 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
Human DHFR Human ★ Native
T02 · 677 poses · 645 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
L. major DHFR L. major ★ Native
T03 · 678 poses · 648 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
L. major PTR1 L. major ★ Native
T04 · 677 poses · 604 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
L. major PTR1 L. major ★ Native
T05 · 676 poses · 621 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei DHFR T. brucei ★ Native
T06 · 677 poses · 626 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei PTR1 T. brucei ★ Native
T07 · 678 poses · 617 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei PTR1 T. brucei ★ Native
T08 · 677 poses · 643 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
L. major DHFR-TS L. major ★ Native
T09 · 678 poses · 639 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
L. infantum R5P L. infantum ★ Native
T10 · 678 poses · 582 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
L. infantum SIR2 L. infantum ★ Native
T11 · 678 poses · 652 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei R5P T. brucei ★ Native
T12 · 678 poses · 582 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei ODC (Active site) T. brucei ★ Native
T13 · 678 poses · 428 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei ODC (G418 binding site) T. brucei ★ Native
T14 · 678 poses · 615 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei TR (Dimer cleft site) T. brucei ★ Native
T15 · 679 poses · 623 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei TR (Dimer interface (site 2)) T. brucei ★ Native
T16 · 678 poses · 630 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei TR (Doorstop site) T. brucei ★ Native
T17 · 678 poses · 596 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei ★ Native
T18 · 680 poses · 652 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei TR (NADPH binding site) T. brucei ★ Native
T19 · 678 poses · 598 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. brucei TR (Z-site (fragment hotspot)) T. brucei ★ Native
T20 · 679 poses · 634 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
T. cruzi R5P T. cruzi ★ Native
T21 · 680 poses · 588 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose
L. donovani rab5a L. donovani ★ Native
T22 · 680 poses · 533 compounds
receptor_for_pose_view.pdb
Results Priority Target report Chemo analysis ADMET Native pose