DB01092.mol2 0.345 DB01396.mol2 0.275 DB00511.mol2 0.271 DB00390.mol2 0.266 DB00700.mol2 0.247 DB01078.mol2 0.239 DB00741.mol2 0.227 DB00687.mol2 0.224 DB14542.mol2 0.221 DB01185.mol2 0.220 DB09091.mol2 0.219 DB13751.mol2 0.219 DB01395.mol2 0.219 DB06786.mol2 0.217 DB00846.mol2 0.217 DB01410.mol2 0.214 DB00860.mol2 0.212 DB00288.mol2 0.211 DB14539.mol2 0.209 DB01222.mol2 0.207 start LigMate LigMate {'DB09091.mol2': '0.104', 'DB00687.mol2': '0.591', 'DB00860.mol2': '0.190', 'DB00288.mol2': '0.001', 'DB01185.mol2': '0.418', 'DB00511.mol2': '0.100', 'DB06786.mol2': '0.310', 'DB01222.mol2': '0.391', 'DB01410.mol2': '0.003', 'DB00390.mol2': '0.228', 'DB01078.mol2': '0.000', 'DB14542.mol2': '0.340', 'DB00741.mol2': '0.363', 'DB14539.mol2': '0.432', 'DB13751.mol2': '0.000', 'DB00700.mol2': '0.003', 'DB00846.mol2': '0.301', 'DB01395.mol2': '0.001', 'DB01396.mol2': '0.355', 'DB01092.mol2': '0.155'} start FitDock FitDock {'DB09091.mol2': '0.429', 'DB00687.mol2': '0.471', 'DB00860.mol2': '0.472', 'DB00288.mol2': '0.696', 'DB01185.mol2': '0.411', 'DB00511.mol2': '0', 'DB06786.mol2': '0.582', 'DB01222.mol2': '0.578', 'DB01410.mol2': '0.788', 'DB00390.mol2': '0', 'DB01078.mol2': '0', 'DB14542.mol2': '0.503', 'DB00741.mol2': '0.46', 'DB14539.mol2': '0.52', 'DB13751.mol2': '0', 'DB00700.mol2': '0.573', 'DB00846.mol2': '0.563', 'DB01395.mol2': '0.414', 'DB01396.mol2': '0', 'DB01092.mol2': '0.772'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB09091.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB00687.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB00860.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB00288.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB01185.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB00511.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB06786.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB01222.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB01410.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB00390.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB01078.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB14542.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB00741.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB14539.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB13751.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB00700.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB00846.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB01395.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB01396.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2//DB01092.mol2 --rf 0 Rigid-LS-align {'DB09091.mol2': '0.401', 'DB00687.mol2': '0.381', 'DB00860.mol2': '0.383', 'DB00288.mol2': '0.514', 'DB01185.mol2': '0.371', 'DB00511.mol2': '0.685', 'DB06786.mol2': '0.446', 'DB01222.mol2': '0.447', 'DB01410.mol2': '0.519', 'DB00390.mol2': '0.634', 'DB01078.mol2': '0.615', 'DB14542.mol2': '0.388', 'DB00741.mol2': '0.403', 'DB14539.mol2': '0.401', 'DB13751.mol2': '0.571', 'DB00700.mol2': '0.466', 'DB00846.mol2': '0.460', 'DB01395.mol2': '0.405', 'DB01396.mol2': '0.673', 'DB01092.mol2': '0.648'} start Flexi-LS-align Flexi-LS-align {'DB09091.mol2': '0.401', 'DB00687.mol2': '0.381', 'DB00860.mol2': '0.383', 'DB00288.mol2': '0.514', 'DB01185.mol2': '0.371', 'DB00511.mol2': '0.685', 'DB06786.mol2': '0.446', 'DB01222.mol2': '0.447', 'DB01410.mol2': '0.519', 'DB00390.mol2': '0.634', 'DB01078.mol2': '0.615', 'DB14542.mol2': '0.388', 'DB00741.mol2': '0.403', 'DB14539.mol2': '0.401', 'DB13751.mol2': '0.571', 'DB00700.mol2': '0.466', 'DB00846.mol2': '0.460', 'DB01395.mol2': '0.405', 'DB01396.mol2': '0.673', 'DB01092.mol2': '0.648'} start FP2 FP2 {'DB09091.mol2': '0.353', 'DB00687.mol2': '0.350', 'DB00860.mol2': '0.366', 'DB00288.mol2': '0.589', 'DB01185.mol2': '0.324', 'DB00511.mol2': '0.796', 'DB06786.mol2': '0.485', 'DB01222.mol2': '0.6', 'DB01410.mol2': '0.641', 'DB00390.mol2': '0.801', 'DB01078.mol2': '0.811', 'DB14542.mol2': '0.352', 'DB00741.mol2': '0.380', 'DB14539.mol2': '0.504', 'DB13751.mol2': '0.688', 'DB00700.mol2': '0.521', 'DB00846.mol2': '0.576', 'DB01395.mol2': '0.453', 'DB01396.mol2': '0.801', 'DB01092.mol2': '0.782'} start FP4 FP4 {'DB09091.mol2': '0.6', 'DB00687.mol2': '0.580', 'DB00860.mol2': '0.580', 'DB00288.mol2': '0.666', 'DB01185.mol2': '0.566', 'DB00511.mol2': '0.676', 'DB06786.mol2': '0.645', 'DB01222.mol2': '0.645', 'DB01410.mol2': '0.656', 'DB00390.mol2': '0.75', 'DB01078.mol2': '0.727', 'DB14542.mol2': '0.580', 'DB00741.mol2': '0.6', 'DB14539.mol2': '0.633', 'DB13751.mol2': '0.676', 'DB00700.mol2': '0.7', 'DB00846.mol2': '0.645', 'DB01395.mol2': '0.620', 'DB01396.mol2': '0.75', 'DB01092.mol2': '0.727'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Mon May 18 21:12:33 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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB09091.mol2 Ligand Similarity(Nmin): 0.693 Ligand Similarity(Mmax): 0.429 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB09091-super.mol2 Run-time: 1.15 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB00687.mol2 Ligand Similarity(Nmin): 0.733 Ligand Similarity(Mmax): 0.471 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB00687-super.mol2 Run-time: 0.237 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB00860.mol2 Ligand Similarity(Nmin): 0.763 Ligand Similarity(Mmax): 0.472 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB00860-super.mol2 Run-time: 0.193 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB00288.mol2 Ligand Similarity(Nmin): 0.811 Ligand Similarity(Mmax): 0.696 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB00288-super.mol2 Run-time: 6.02 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB01185.mol2 Ligand Similarity(Nmin): 0.719 Ligand Similarity(Mmax): 0.411 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB01185-super.mol2 Run-time: 0.349 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB06786.mol2 Ligand Similarity(Nmin): 0.788 Ligand Similarity(Mmax): 0.582 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB06786-super.mol2 Run-time: 2.6 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB01222.mol2 Ligand Similarity(Nmin): 0.784 Ligand Similarity(Mmax): 0.578 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB01222-super.mol2 Run-time: 0.224 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB01410.mol2 Ligand Similarity(Nmin): 0.849 Ligand Similarity(Mmax): 0.788 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB01410-super.mol2 Run-time: 9.14 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB14542.mol2 Ligand Similarity(Nmin): 0.705 Ligand Similarity(Mmax): 0.503 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB14542-super.mol2 Run-time: 0.282 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB00741.mol2 Ligand Similarity(Nmin): 0.743 Ligand Similarity(Mmax): 0.46 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB00741-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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB14539.mol2 Ligand Similarity(Nmin): 0.753 Ligand Similarity(Mmax): 0.52 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB14539-super.mol2 Run-time: 0.27 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB00700.mol2 Ligand Similarity(Nmin): 0.802 Ligand Similarity(Mmax): 0.573 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB00700-super.mol2 Run-time: 2.7 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB00846.mol2 Ligand Similarity(Nmin): 0.763 Ligand Similarity(Mmax): 0.563 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB00846-super.mol2 Run-time: 2.67 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB01395.mol2 Ligand Similarity(Nmin): 0.644 Ligand Similarity(Mmax): 0.414 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB01395-super.mol2 Run-time: 0.837 (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/20260518151017/q_AN1-14-1.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260518151017/mol2//DB01092.mol2 Ligand Similarity(Nmin): 0.791 Ligand Similarity(Mmax): 0.772 Output is saved in: ../dock_file/Guest/ligmate/20260518151017/DB01092-super.mol2 Run-time: 2.33 (sec) 转化mol2形式 QUERY:../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 TEMPL:../lib/sdf/sdf_3d_app_single_filter 4% 21:10:18 8% 21:10:18 12% 21:10:18 17% 21:10:18 21% 21:10:19 ../lib/sdf/sdf_3d_app_single_filter/DB09481.sdf 25% 21:10:19 30% 21:10:19 34% 21:10:19 38% 21:10:19 43% 21:10:19 47% 21:10:19 ../lib/sdf/sdf_3d_app_single_filter/DB14509.sdf 51% 21:10:19 ../lib/sdf/sdf_3d_app_single_filter/DB13322.sdf 56% 21:10:19 60% 21:10:19 64% 21:10:19 ../lib/sdf/sdf_3d_app_single_filter/DB00225.sdf 69% 21:10:19 73% 21:10:19 77% 21:10:19 82% 21:10:19 86% 21:10:19 90% 21:10:19 95% 21:10:19 99% 21:10:19 number of molecule in library:2311 sort: DB01092.mol2 0.345 DB01396.mol2 0.275 DB00511.mol2 0.271 DB00390.mol2 0.266 DB00700.mol2 0.247 DB01078.mol2 0.239 DB00741.mol2 0.227 DB00687.mol2 0.224 DB14542.mol2 0.221 DB01185.mol2 0.220 DB09091.mol2 0.219 DB13751.mol2 0.219 DB01395.mol2 0.219 DB06786.mol2 0.217 DB00846.mol2 0.217 DB01410.mol2 0.214 DB00860.mol2 0.212 DB00288.mol2 0.211 DB14539.mol2 0.209 DB01222.mol2 0.207 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/Guest/ligmate/20260518151017/q_AN1-14-1.mol2 ../dock_file/Guest/ligmate/20260518151017/mol2/ Morgan ../dock_file/Guest/ligmate/20260518151017 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_AN1-14-1 592.6 4 6 5 13 9 -2.4 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/Guest/ligmate/20260518151017 q_AN1-14-1.sdf thibaudgoupil@hotmail.fr MorganFingerprint FDA-approved