DB01698.mol2 0.475 DB11263.mol2 0.469 DB13155.mol2 0.467 DB14109.mol2 0.429 DB11217.mol2 0.429 DB08995.mol2 0.411 DB15477.mol2 0.405 DB14086.mol2 0.364 DB04703.mol2 0.355 DB08907.mol2 0.326 DB06292.mol2 0.317 DB09038.mol2 0.304 DB12767.mol2 0.288 DB12942.mol2 0.287 DB09517.mol2 0.284 DB09146.mol2 0.284 DB04465.mol2 0.284 DB00581.mol2 0.284 DB02772.mol2 0.284 DB00179.mol2 0.265 start LigMate LigMate {'DB08995.mol2': '0.969', 'DB11263.mol2': '0.967', 'DB04465.mol2': '0.558', 'DB02772.mol2': '0.579', 'DB15477.mol2': '0.679', 'DB06292.mol2': '0.011', 'DB14086.mol2': '0.272', 'DB04703.mol2': '0.969', 'DB14109.mol2': '0.868', 'DB11217.mol2': '0.778', 'DB01698.mol2': '0.969', 'DB12942.mol2': '0.609', 'DB09146.mol2': '0.640', 'DB00581.mol2': '0.627', 'DB08907.mol2': '0.016', 'DB12767.mol2': '0.537', 'DB13155.mol2': '0.966', 'DB09517.mol2': '0.688', 'DB09038.mol2': '0.019', 'DB00179.mol2': '0.000'} start FitDock FitDock {'DB08995.mol2': '0.868', 'DB11263.mol2': '0.747', 'DB04465.mol2': '0.633', 'DB02772.mol2': '0.615', 'DB15477.mol2': '0.787', 'DB06292.mol2': '0.656', 'DB14086.mol2': '0.524', 'DB04703.mol2': '0.87', 'DB14109.mol2': '0.54', 'DB11217.mol2': '0.54', 'DB01698.mol2': '0.991', 'DB12942.mol2': '0.594', 'DB09146.mol2': '0.613', 'DB00581.mol2': '0.633', 'DB08907.mol2': '0.685', 'DB12767.mol2': '0.563', 'DB13155.mol2': '0.68', 'DB09517.mol2': '0.583', 'DB09038.mol2': '0.718', 'DB00179.mol2': '0.522'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB08995.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB11263.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB04465.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB02772.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB15477.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB06292.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB14086.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB04703.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB14109.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB11217.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB01698.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB12942.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB09146.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB00581.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB08907.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB12767.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB13155.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB09517.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB09038.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2//DB00179.mol2 --rf 0 Rigid-LS-align {'DB08995.mol2': '0.782', 'DB11263.mol2': '0.697', 'DB04465.mol2': '0.411', 'DB02772.mol2': '0.463', 'DB15477.mol2': '0.653', 'DB06292.mol2': '0.643', 'DB14086.mol2': '0.445', 'DB04703.mol2': '0.703', 'DB14109.mol2': '0.519', 'DB11217.mol2': '0.506', 'DB01698.mol2': '0.822', 'DB12942.mol2': '0.488', 'DB09146.mol2': '0.443', 'DB00581.mol2': '0.480', 'DB08907.mol2': '0.642', 'DB12767.mol2': '0.444', 'DB13155.mol2': '0.621', 'DB09517.mol2': '0.486', 'DB09038.mol2': '0.644', 'DB00179.mol2': '0.481'} start Flexi-LS-align Flexi-LS-align {'DB08995.mol2': '0.782', 'DB11263.mol2': '0.697', 'DB04465.mol2': '0.411', 'DB02772.mol2': '0.463', 'DB15477.mol2': '0.653', 'DB06292.mol2': '0.643', 'DB14086.mol2': '0.445', 'DB04703.mol2': '0.703', 'DB14109.mol2': '0.519', 'DB11217.mol2': '0.506', 'DB01698.mol2': '0.822', 'DB12942.mol2': '0.488', 'DB09146.mol2': '0.443', 'DB00581.mol2': '0.480', 'DB08907.mol2': '0.642', 'DB12767.mol2': '0.444', 'DB13155.mol2': '0.621', 'DB09517.mol2': '0.486', 'DB09038.mol2': '0.644', 'DB00179.mol2': '0.481'} start FP2 FP2 {'DB08995.mol2': '0.381', 'DB11263.mol2': '0.449', 'DB04465.mol2': '0.257', 'DB02772.mol2': '0.254', 'DB15477.mol2': '0.253', 'DB06292.mol2': '0.285', 'DB14086.mol2': '0.291', 'DB04703.mol2': '0.408', 'DB14109.mol2': '0.455', 'DB11217.mol2': '0.455', 'DB01698.mol2': '0.307', 'DB12942.mol2': '0.262', 'DB09146.mol2': '0.254', 'DB00581.mol2': '0.254', 'DB08907.mol2': '0.231', 'DB12767.mol2': '0.247', 'DB13155.mol2': '0.432', 'DB09517.mol2': '0.254', 'DB09038.mol2': '0.298', 'DB00179.mol2': '0.152'} start FP4 FP4 {'DB08995.mol2': '0.558', 'DB11263.mol2': '0.629', 'DB04465.mol2': '0.6', 'DB02772.mol2': '0.652', 'DB15477.mol2': '0.387', 'DB06292.mol2': '0.357', 'DB14086.mol2': '0.4', 'DB04703.mol2': '0.5', 'DB14109.mol2': '0.739', 'DB11217.mol2': '0.739', 'DB01698.mol2': '0.606', 'DB12942.mol2': '0.652', 'DB09146.mol2': '0.652', 'DB00581.mol2': '0.6', 'DB08907.mol2': '0.392', 'DB12767.mol2': '0.6', 'DB13155.mol2': '0.625', 'DB09517.mol2': '0.652', 'DB09038.mol2': '0.370', 'DB00179.mol2': '0.230'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Wed May 20 01:20:03 2026 ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB08995.mol2 Ligand Similarity(Nmin): 0.868 Ligand Similarity(Mmax): 0.646 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB08995-super.mol2 Run-time: 14.2 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB11263.mol2 Ligand Similarity(Nmin): 0.854 Ligand Similarity(Mmax): 0.747 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB11263-super.mol2 Run-time: 0.311 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB04465.mol2 Ligand Similarity(Nmin): 0.881 Ligand Similarity(Mmax): 0.633 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB04465-super.mol2 Run-time: 0.327 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB02772.mol2 Ligand Similarity(Nmin): 0.856 Ligand Similarity(Mmax): 0.615 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB02772-super.mol2 Run-time: 0.387 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB15477.mol2 Ligand Similarity(Nmin): 0.839 Ligand Similarity(Mmax): 0.787 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB15477-super.mol2 Run-time: 8.71 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB06292.mol2 Ligand Similarity(Nmin): 0.749 Ligand Similarity(Mmax): 0.656 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB06292-super.mol2 Run-time: 7.9 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB14086.mol2 Ligand Similarity(Nmin): 0.798 Ligand Similarity(Mmax): 0.524 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB14086-super.mol2 Run-time: 0.113 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB04703.mol2 Ligand Similarity(Nmin): 0.87 Ligand Similarity(Mmax): 0.648 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB04703-super.mol2 Run-time: 15.7 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB14109.mol2 Ligand Similarity(Nmin): 0.91 Ligand Similarity(Mmax): 0.54 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB14109-super.mol2 Run-time: 0.183 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB11217.mol2 Ligand Similarity(Nmin): 0.91 Ligand Similarity(Mmax): 0.54 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB11217-super.mol2 Run-time: 0.186 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB01698.mol2 Ligand Similarity(Nmin): 0.991 Ligand Similarity(Mmax): 0.738 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB01698-super.mol2 Run-time: 4.18 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB12942.mol2 Ligand Similarity(Nmin): 0.827 Ligand Similarity(Mmax): 0.594 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB12942-super.mol2 Run-time: 0.323 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB09146.mol2 Ligand Similarity(Nmin): 0.853 Ligand Similarity(Mmax): 0.613 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB09146-super.mol2 Run-time: 0.376 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB00581.mol2 Ligand Similarity(Nmin): 0.881 Ligand Similarity(Mmax): 0.633 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB00581-super.mol2 Run-time: 0.231 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB08907.mol2 Ligand Similarity(Nmin): 0.707 Ligand Similarity(Mmax): 0.685 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB08907-super.mol2 Run-time: 0.382 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB12767.mol2 Ligand Similarity(Nmin): 0.858 Ligand Similarity(Mmax): 0.563 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB12767-super.mol2 Run-time: 0.242 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB13155.mol2 Ligand Similarity(Nmin): 0.907 Ligand Similarity(Mmax): 0.68 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB13155-super.mol2 Run-time: 0.373 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB09517.mol2 Ligand Similarity(Nmin): 0.811 Ligand Similarity(Mmax): 0.583 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB09517-super.mol2 Run-time: 0.341 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB09038.mol2 Ligand Similarity(Nmin): 0.742 Ligand Similarity(Mmax): 0.718 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB09038-super.mol2 Run-time: 10.1 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519111808/mol2//DB00179.mol2 Ligand Similarity(Nmin): 0.759 Ligand Similarity(Mmax): 0.522 Output is saved in: ../dock_file/Guest/ligmate/20260519111808/DB00179-super.mol2 Run-time: 0.317 (sec) 转化mol2形式 QUERY:../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 TEMPL:../lib/sdf/sdf_3d_app_single_filter 4% 01:18:09 8% 01:18:09 12% 01:18:09 17% 01:18:09 21% 01:18:09 ../lib/sdf/sdf_3d_app_single_filter/DB09481.sdf 25% 01:18:09 30% 01:18:09 34% 01:18:09 38% 01:18:09 43% 01:18:10 47% 01:18:10 ../lib/sdf/sdf_3d_app_single_filter/DB14509.sdf 51% 01:18:10 ../lib/sdf/sdf_3d_app_single_filter/DB13322.sdf 56% 01:18:10 60% 01:18:10 64% 01:18:10 ../lib/sdf/sdf_3d_app_single_filter/DB00225.sdf 69% 01:18:10 73% 01:18:10 77% 01:18:10 82% 01:18:10 86% 01:18:10 90% 01:18:10 95% 01:18:10 99% 01:18:10 number of molecule in library:2311 sort: DB01698.mol2 0.475 DB11263.mol2 0.469 DB13155.mol2 0.467 DB14109.mol2 0.429 DB11217.mol2 0.429 DB08995.mol2 0.411 DB15477.mol2 0.405 DB14086.mol2 0.364 DB04703.mol2 0.355 DB08907.mol2 0.326 DB06292.mol2 0.317 DB09038.mol2 0.304 DB12767.mol2 0.288 DB12942.mol2 0.287 DB09517.mol2 0.284 DB09146.mol2 0.284 DB04465.mol2 0.284 DB00581.mol2 0.284 DB02772.mol2 0.284 DB00179.mol2 0.265 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/Guest/ligmate/20260519111808/q_kuromanin.mol2 ../dock_file/Guest/ligmate/20260519111808/mol2/ Morgan ../dock_file/Guest/ligmate/20260519111808 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_kuromanin 449.4 8 8 12 11 4 -1.8 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/Guest/ligmate/20260519111808 q_kuromanin.sdf osbarrera6@gmail.com MorganFingerprint FDA-approved