DB04657.mol2 0.426 DB14191.mol2 0.375 DB03793.mol2 0.347 DB01247.mol2 0.343 DB09269.mol2 0.327 DB11989.mol2 0.319 DB02546.mol2 0.319 DB13218.mol2 0.315 DB09355.mol2 0.306 DB01121.mol2 0.305 DB14195.mol2 0.304 DB05015.mol2 0.304 DB00643.mol2 0.300 DB14020.mol2 0.299 DB11071.mol2 0.299 DB00120.mol2 0.298 DB12537.mol2 0.298 DB03255.mol2 0.298 DB02266.mol2 0.297 DB00554.mol2 0.296 start LigMate LigMate {'DB03255.mol2': '0.002', 'DB00120.mol2': '0.001', 'DB02266.mol2': '0.011', 'DB01121.mol2': '0.002', 'DB14191.mol2': '0.137', 'DB04657.mol2': '0.386', 'DB09355.mol2': '0.017', 'DB13218.mol2': '0.001', 'DB11071.mol2': '0.008', 'DB02546.mol2': '0.004', 'DB01247.mol2': '0.027', 'DB00643.mol2': '0.213', 'DB12537.mol2': '0.001', 'DB14020.mol2': '0.009', 'DB14195.mol2': '0.018', 'DB05015.mol2': '0.026', 'DB09269.mol2': '0.001', 'DB11989.mol2': '0.035', 'DB03793.mol2': '0.002', 'DB00554.mol2': '0.773'} start FitDock FitDock {'DB03255.mol2': '0.499', 'DB00120.mol2': '0.81', 'DB02266.mol2': '0.94', 'DB01121.mol2': '0.873', 'DB14191.mol2': '0.884', 'DB04657.mol2': '0.951', 'DB09355.mol2': '0.657', 'DB13218.mol2': '0.73', 'DB11071.mol2': '0.853', 'DB02546.mol2': '0.913', 'DB01247.mol2': '0.885', 'DB00643.mol2': '0.793', 'DB12537.mol2': '0.616', 'DB14020.mol2': '0.969', 'DB14195.mol2': '0.769', 'DB05015.mol2': '0.936', 'DB09269.mol2': '0.704', 'DB11989.mol2': '0.854', 'DB03793.mol2': '0.595', 'DB00554.mol2': '0.961'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB03255.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB00120.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB02266.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB01121.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB14191.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB04657.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB09355.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB13218.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB11071.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB02546.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB01247.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB00643.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB12537.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB14020.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB14195.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB05015.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB09269.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB11989.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB03793.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2//DB00554.mol2 --rf 0 Rigid-LS-align {'DB03255.mol2': '0.269', 'DB00120.mol2': '0.595', 'DB02266.mol2': '0.661', 'DB01121.mol2': '0.629', 'DB14191.mol2': '0.671', 'DB04657.mol2': '0.772', 'DB09355.mol2': '0.681', 'DB13218.mol2': '0.510', 'DB11071.mol2': '0.709', 'DB02546.mol2': '0.782', 'DB01247.mol2': '0.846', 'DB00643.mol2': '0.715', 'DB12537.mol2': '0.575', 'DB14020.mol2': '0.673', 'DB14195.mol2': '0.548', 'DB05015.mol2': '0.591', 'DB09269.mol2': '0.524', 'DB11989.mol2': '0.779', 'DB03793.mol2': '0.519', 'DB00554.mol2': '0.747'} start Flexi-LS-align Flexi-LS-align {'DB03255.mol2': '0.269', 'DB00120.mol2': '0.595', 'DB02266.mol2': '0.661', 'DB01121.mol2': '0.629', 'DB14191.mol2': '0.671', 'DB04657.mol2': '0.772', 'DB09355.mol2': '0.681', 'DB13218.mol2': '0.510', 'DB11071.mol2': '0.709', 'DB02546.mol2': '0.782', 'DB01247.mol2': '0.846', 'DB00643.mol2': '0.715', 'DB12537.mol2': '0.575', 'DB14020.mol2': '0.673', 'DB14195.mol2': '0.548', 'DB05015.mol2': '0.591', 'DB09269.mol2': '0.524', 'DB11989.mol2': '0.779', 'DB03793.mol2': '0.519', 'DB00554.mol2': '0.747'} start FP2 FP2 {'DB03255.mol2': '0.078', 'DB00120.mol2': '0.156', 'DB02266.mol2': '0.291', 'DB01121.mol2': '0.187', 'DB14191.mol2': '0.202', 'DB04657.mol2': '0.226', 'DB09355.mol2': '0.191', 'DB13218.mol2': '0.177', 'DB11071.mol2': '0.141', 'DB02546.mol2': '0.329', 'DB01247.mol2': '0.183', 'DB00643.mol2': '0.227', 'DB12537.mol2': '0.123', 'DB14020.mol2': '0.163', 'DB14195.mol2': '0.285', 'DB05015.mol2': '0.159', 'DB09269.mol2': '0.162', 'DB11989.mol2': '0.240', 'DB03793.mol2': '0.187', 'DB00554.mol2': '0.168'} start FP4 FP4 {'DB03255.mol2': '0.125', 'DB00120.mol2': '0.238', 'DB02266.mol2': '0.428', 'DB01121.mol2': '0.277', 'DB14191.mol2': '0.294', 'DB04657.mol2': '0.55', 'DB09355.mol2': '0.315', 'DB13218.mol2': '0.25', 'DB11071.mol2': '0.368', 'DB02546.mol2': '0.411', 'DB01247.mol2': '0.555', 'DB00643.mol2': '0.45', 'DB12537.mol2': '0.285', 'DB14020.mol2': '0.25', 'DB14195.mol2': '0.157', 'DB05015.mol2': '0.260', 'DB09269.mol2': '0.294', 'DB11989.mol2': '0.75', 'DB03793.mol2': '0.352', 'DB00554.mol2': '0.565'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Wed May 20 20:48:28 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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB03255.mol2 Ligand Similarity(Nmin): 0.997 Ligand Similarity(Mmax): 0.499 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB03255-super.mol2 Run-time: 0.00878 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB00120.mol2 Ligand Similarity(Nmin): 0.945 Ligand Similarity(Mmax): 0.81 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB00120-super.mol2 Run-time: 0.025 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB02266.mol2 Ligand Similarity(Nmin): 0.94 Ligand Similarity(Mmax): 0.658 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB02266-super.mol2 Run-time: 0.0695 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB01121.mol2 Ligand Similarity(Nmin): 0.94 Ligand Similarity(Mmax): 0.873 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB01121-super.mol2 Run-time: 0.0145 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB14191.mol2 Ligand Similarity(Nmin): 0.884 Ligand Similarity(Mmax): 0.773 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB14191-super.mol2 Run-time: 0.0357 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB04657.mol2 Ligand Similarity(Nmin): 0.951 Ligand Similarity(Mmax): 0.832 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB04657-super.mol2 Run-time: 0.0397 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB09355.mol2 Ligand Similarity(Nmin): 0.657 Ligand Similarity(Mmax): 0.484 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB09355-super.mol2 Run-time: 0.0577 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB13218.mol2 Ligand Similarity(Nmin): 0.929 Ligand Similarity(Mmax): 0.73 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB13218-super.mol2 Run-time: 0.0112 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB11071.mol2 Ligand Similarity(Nmin): 0.853 Ligand Similarity(Mmax): 0.746 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB11071-super.mol2 Run-time: 0.0558 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB02546.mol2 Ligand Similarity(Nmin): 0.913 Ligand Similarity(Mmax): 0.672 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB02546-super.mol2 Run-time: 0.12 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB01247.mol2 Ligand Similarity(Nmin): 0.885 Ligand Similarity(Mmax): 0.729 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB01247-super.mol2 Run-time: 0.0423 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB00643.mol2 Ligand Similarity(Nmin): 0.793 Ligand Similarity(Mmax): 0.505 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB00643-super.mol2 Run-time: 0.0889 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB12537.mol2 Ligand Similarity(Nmin): 0.784 Ligand Similarity(Mmax): 0.616 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB12537-super.mol2 Run-time: 0.0113 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB14020.mol2 Ligand Similarity(Nmin): 0.969 Ligand Similarity(Mmax): 0.848 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB14020-super.mol2 Run-time: 0.0211 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB14195.mol2 Ligand Similarity(Nmin): 0.769 Ligand Similarity(Mmax): 0.634 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB14195-super.mol2 Run-time: 0.0455 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB05015.mol2 Ligand Similarity(Nmin): 0.936 Ligand Similarity(Mmax): 0.595 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB05015-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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB09269.mol2 Ligand Similarity(Nmin): 0.985 Ligand Similarity(Mmax): 0.704 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB09269-super.mol2 Run-time: 0.0109 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB11989.mol2 Ligand Similarity(Nmin): 0.854 Ligand Similarity(Mmax): 0.629 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB11989-super.mol2 Run-time: 0.0682 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB03793.mol2 Ligand Similarity(Nmin): 0.925 Ligand Similarity(Mmax): 0.595 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB03793-super.mol2 Run-time: 0.019 (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/20260520144759/q_1aopt.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260520144759/mol2//DB00554.mol2 Ligand Similarity(Nmin): 0.961 Ligand Similarity(Mmax): 0.585 Output is saved in: ../dock_file/Guest/ligmate/20260520144759/DB00554-super.mol2 Run-time: 0.0683 (sec) 转化mol2形式 QUERY:../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 TEMPL:../lib/sdf/sdf_3d_app_single_filter 4% 20:48:01 8% 20:48:01 12% 20:48:01 17% 20:48:01 21% 20:48:02 ../lib/sdf/sdf_3d_app_single_filter/DB09481.sdf 25% 20:48:02 30% 20:48:02 34% 20:48:02 38% 20:48:02 43% 20:48:02 47% 20:48:02 ../lib/sdf/sdf_3d_app_single_filter/DB14509.sdf 51% 20:48:02 ../lib/sdf/sdf_3d_app_single_filter/DB13322.sdf 56% 20:48:02 60% 20:48:02 64% 20:48:02 ../lib/sdf/sdf_3d_app_single_filter/DB00225.sdf 69% 20:48:02 73% 20:48:02 77% 20:48:02 82% 20:48:02 86% 20:48:02 90% 20:48:02 95% 20:48:03 99% 20:48:03 number of molecule in library:2311 sort: DB04657.mol2 0.426 DB14191.mol2 0.375 DB03793.mol2 0.347 DB01247.mol2 0.343 DB09269.mol2 0.327 DB11989.mol2 0.319 DB02546.mol2 0.319 DB13218.mol2 0.315 DB09355.mol2 0.306 DB01121.mol2 0.305 DB14195.mol2 0.304 DB05015.mol2 0.304 DB00643.mol2 0.300 DB14020.mol2 0.299 DB11071.mol2 0.299 DB00120.mol2 0.298 DB12537.mol2 0.298 DB03255.mol2 0.298 DB02266.mol2 0.297 DB00554.mol2 0.296 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/Guest/ligmate/20260520144759/q_1aopt.mol2 ../dock_file/Guest/ligmate/20260520144759/mol2/ Morgan ../dock_file/Guest/ligmate/20260520144759 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_1aopt 187.2 1 2 3 4 2 1.2 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/Guest/ligmate/20260520144759 q_1aopt.mol vrastija@fazos.hr MorganFingerprint FDA-approved