DB00252.mol2 1.000 DB01320.mol2 0.582 DB01174.mol2 0.437 DB00498.mol2 0.425 DB14020.mol2 0.403 DB07776.mol2 0.400 DB00676.mol2 0.397 DB00812.mol2 0.391 DB09096.mol2 0.390 DB00561.mol2 0.384 DB00745.mol2 0.380 DB06413.mol2 0.380 DB14191.mol2 0.378 DB01437.mol2 0.370 DB00794.mol2 0.370 DB00849.mol2 0.368 DB11071.mol2 0.365 DB00532.mol2 0.356 DB00865.mol2 0.354 DB08799.mol2 0.353 start LigMate LigMate {'DB06413.mol2': '0.029', 'DB01174.mol2': '0.235', 'DB00676.mol2': '0.027', 'DB00812.mol2': '0.041', 'DB14191.mol2': '0.036', 'DB09096.mol2': '0.029', 'DB07776.mol2': '0.067', 'DB00794.mol2': '0.058', 'DB00252.mol2': '0.979', 'DB08799.mol2': '0.040', 'DB00561.mol2': '0.491', 'DB11071.mol2': '0.032', 'DB00498.mol2': '0.082', 'DB01320.mol2': '0.967', 'DB01437.mol2': '0.066', 'DB00745.mol2': '0.029', 'DB14020.mol2': '0.036', 'DB00849.mol2': '0.140', 'DB00532.mol2': '0.101', 'DB00865.mol2': '0.017'} start FitDock FitDock {'DB06413.mol2': '0.899', 'DB01174.mol2': '0.646', 'DB00676.mol2': '0.702', 'DB00812.mol2': '0.821', 'DB14191.mol2': '0.675', 'DB09096.mol2': '0.739', 'DB07776.mol2': '0.686', 'DB00794.mol2': '0.623', 'DB00252.mol2': '1', 'DB08799.mol2': '0.797', 'DB00561.mol2': '0.978', 'DB11071.mol2': '0.693', 'DB00498.mol2': '0.728', 'DB01320.mol2': '1', 'DB01437.mol2': '0.635', 'DB00745.mol2': '0.897', 'DB14020.mol2': '0.673', 'DB00849.mol2': '0.794', 'DB00532.mol2': '0.805', 'DB00865.mol2': '0.759'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB06413.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB01174.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00676.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00812.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB14191.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB09096.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB07776.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00794.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00252.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB08799.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00561.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB11071.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00498.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB01320.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB01437.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00745.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB14020.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00849.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00532.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2//DB00865.mol2 --rf 0 Rigid-LS-align {'DB06413.mol2': '0.774', 'DB01174.mol2': '0.551', 'DB00676.mol2': '0.592', 'DB00812.mol2': '0.794', 'DB14191.mol2': '0.597', 'DB09096.mol2': '0.649', 'DB07776.mol2': '0.558', 'DB00794.mol2': '0.572', 'DB00252.mol2': '0.922', 'DB08799.mol2': '0.646', 'DB00561.mol2': '0.704', 'DB11071.mol2': '0.596', 'DB00498.mol2': '0.635', 'DB01320.mol2': '0.982', 'DB01437.mol2': '0.551', 'DB00745.mol2': '0.777', 'DB14020.mol2': '0.633', 'DB00849.mol2': '0.636', 'DB00532.mol2': '0.683', 'DB00865.mol2': '0.596'} start Flexi-LS-align Flexi-LS-align {'DB06413.mol2': '0.774', 'DB01174.mol2': '0.551', 'DB00676.mol2': '0.592', 'DB00812.mol2': '0.794', 'DB14191.mol2': '0.597', 'DB09096.mol2': '0.649', 'DB07776.mol2': '0.558', 'DB00794.mol2': '0.572', 'DB00252.mol2': '0.922', 'DB08799.mol2': '0.646', 'DB00561.mol2': '0.704', 'DB11071.mol2': '0.596', 'DB00498.mol2': '0.635', 'DB01320.mol2': '0.982', 'DB01437.mol2': '0.551', 'DB00745.mol2': '0.777', 'DB14020.mol2': '0.633', 'DB00849.mol2': '0.636', 'DB00532.mol2': '0.683', 'DB00865.mol2': '0.596'} start FP2 FP2 {'DB06413.mol2': '0.303', 'DB01174.mol2': '0.556', 'DB00676.mol2': '0.152', 'DB00812.mol2': '0.177', 'DB14191.mol2': '0.127', 'DB09096.mol2': '0.141', 'DB07776.mol2': '0.158', 'DB00794.mol2': '0.529', 'DB00252.mol2': '1', 'DB08799.mol2': '0.203', 'DB00561.mol2': '0.401', 'DB11071.mol2': '0.138', 'DB00498.mol2': '0.287', 'DB01320.mol2': '0.654', 'DB01437.mol2': '0.452', 'DB00745.mol2': '0.303', 'DB14020.mol2': '0.274', 'DB00849.mol2': '0.550', 'DB00532.mol2': '0.829', 'DB00865.mol2': '0.468'} start FP4 FP4 {'DB06413.mol2': '0.384', 'DB01174.mol2': '0.727', 'DB00676.mol2': '0.363', 'DB00812.mol2': '0.461', 'DB14191.mol2': '0.5', 'DB09096.mol2': '0.363', 'DB07776.mol2': '0.277', 'DB00794.mol2': '0.5', 'DB00252.mol2': '1', 'DB08799.mol2': '0.5', 'DB00561.mol2': '0.294', 'DB11071.mol2': '0.266', 'DB00498.mol2': '0.266', 'DB01320.mol2': '0.666', 'DB01437.mol2': '0.461', 'DB00745.mol2': '0.384', 'DB14020.mol2': '0.285', 'DB00849.mol2': '0.666', 'DB00532.mol2': '0.727', 'DB00865.mol2': '0.230'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Tue May 19 04:55:15 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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB06413.mol2 Ligand Similarity(Nmin): 0.899 Ligand Similarity(Mmax): 0.899 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB06413-super.mol2 Run-time: 0.0628 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB01174.mol2 Ligand Similarity(Nmin): 0.721 Ligand Similarity(Mmax): 0.646 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB01174-super.mol2 Run-time: 0.0327 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00676.mol2 Ligand Similarity(Nmin): 0.834 Ligand Similarity(Mmax): 0.702 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00676-super.mol2 Run-time: 0.0629 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00812.mol2 Ligand Similarity(Nmin): 0.821 Ligand Similarity(Mmax): 0.678 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00812-super.mol2 Run-time: 0.0729 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB14191.mol2 Ligand Similarity(Nmin): 0.801 Ligand Similarity(Mmax): 0.675 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB14191-super.mol2 Run-time: 0.0383 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB09096.mol2 Ligand Similarity(Nmin): 0.78 Ligand Similarity(Mmax): 0.739 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB09096-super.mol2 Run-time: 0.104 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB07776.mol2 Ligand Similarity(Nmin): 0.767 Ligand Similarity(Mmax): 0.686 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB07776-super.mol2 Run-time: 0.238 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00794.mol2 Ligand Similarity(Nmin): 0.74 Ligand Similarity(Mmax): 0.623 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00794-super.mol2 Run-time: 0.0285 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00252.mol2 Ligand Similarity(Nmin): 1 Ligand Similarity(Mmax): 1 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00252-super.mol2 Run-time: 0.0465 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB08799.mol2 Ligand Similarity(Nmin): 0.797 Ligand Similarity(Mmax): 0.757 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB08799-super.mol2 Run-time: 0.0595 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00561.mol2 Ligand Similarity(Nmin): 0.978 Ligand Similarity(Mmax): 0.664 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00561-super.mol2 Run-time: 0.0967 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB11071.mol2 Ligand Similarity(Nmin): 0.823 Ligand Similarity(Mmax): 0.693 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB11071-super.mol2 Run-time: 0.0476 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00498.mol2 Ligand Similarity(Nmin): 0.814 Ligand Similarity(Mmax): 0.728 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00498-super.mol2 Run-time: 0.267 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB01320.mol2 Ligand Similarity(Nmin): 1 Ligand Similarity(Mmax): 0.76 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB01320-super.mol2 Run-time: 0.0868 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB01437.mol2 Ligand Similarity(Nmin): 0.754 Ligand Similarity(Mmax): 0.635 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB01437-super.mol2 Run-time: 0.0336 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00745.mol2 Ligand Similarity(Nmin): 0.897 Ligand Similarity(Mmax): 0.897 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00745-super.mol2 Run-time: 0.0622 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB14020.mol2 Ligand Similarity(Nmin): 0.799 Ligand Similarity(Mmax): 0.673 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB14020-super.mol2 Run-time: 0.0452 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00849.mol2 Ligand Similarity(Nmin): 0.838 Ligand Similarity(Mmax): 0.794 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00849-super.mol2 Run-time: 0.0359 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00532.mol2 Ligand Similarity(Nmin): 0.956 Ligand Similarity(Mmax): 0.805 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00532-super.mol2 Run-time: 0.0355 (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/20260518235453/q_marvinjs_untitled_file.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518235453/mol2//DB00865.mol2 Ligand Similarity(Nmin): 0.802 Ligand Similarity(Mmax): 0.759 Output is saved in: ../dock_file/Guest/ligmate/20260518235453/DB00865-super.mol2 Run-time: 0.114 (sec) 转化mol2形式 QUERY:../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 TEMPL:../lib/sdf/sdf_3d_app_single_filter 4% 04:54:53 8% 04:54:53 12% 04:54:53 17% 04:54:53 21% 04:54:53 ../lib/sdf/sdf_3d_app_single_filter/DB09481.sdf 25% 04:54:53 30% 04:54:53 34% 04:54:54 38% 04:54:54 43% 04:54:54 47% 04:54:54 ../lib/sdf/sdf_3d_app_single_filter/DB14509.sdf 51% 04:54:54 ../lib/sdf/sdf_3d_app_single_filter/DB13322.sdf 56% 04:54:54 60% 04:54:54 64% 04:54:54 ../lib/sdf/sdf_3d_app_single_filter/DB00225.sdf 69% 04:54:54 73% 04:54:54 77% 04:54:54 82% 04:54:54 86% 04:54:54 90% 04:54:54 95% 04:54:54 99% 04:54:54 number of molecule in library:2311 sort: DB00252.mol2 1.000 DB01320.mol2 0.582 DB01174.mol2 0.437 DB00498.mol2 0.425 DB14020.mol2 0.403 DB07776.mol2 0.400 DB00676.mol2 0.397 DB00812.mol2 0.391 DB09096.mol2 0.390 DB00561.mol2 0.384 DB00745.mol2 0.380 DB06413.mol2 0.380 DB14191.mol2 0.378 DB01437.mol2 0.370 DB00794.mol2 0.370 DB00849.mol2 0.368 DB11071.mol2 0.365 DB00532.mol2 0.356 DB00865.mol2 0.354 DB08799.mol2 0.353 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/Guest/ligmate/20260518235453/q_marvinjs_untitled_file.mol2 ../dock_file/Guest/ligmate/20260518235453/mol2/ Morgan ../dock_file/Guest/ligmate/20260518235453 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_marvinjs_untitled_file 252.3 2 2 2 4 3 2.1 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/Guest/ligmate/20260518235453 q_marvinjs_untitled_file.sdf tarekbfriso@gmail.com MorganFingerprint FDA-approved