T0579.mol2 0.699 T2174.mol2 0.525 T8114.mol2 0.512 T6630.mol2 0.512 T2998.mol2 0.476 T2835.mol2 0.470 T2757.mol2 0.466 TN1990.mol2 0.462 TN1039.mol2 0.453 T5S1331.mol2 0.452 T1027.mol2 0.446 T2836.mol2 0.437 T3828.mol2 0.435 T2987.mol2 0.435 T5S0689.mol2 0.430 TN1084.mol2 0.425 T5742.mol2 0.414 T2177.mol2 0.412 T5528.mol2 0.407 T2988.mol2 0.394 start LigMate LigMate {'TN1990.mol2': '0.967', 'T5S1331.mol2': '0.967', 'T8114.mol2': '1.000', 'T2988.mol2': '0.966', 'T2174.mol2': '0.967', 'T2987.mol2': '0.967', 'T5742.mol2': '0.967', 'T3828.mol2': '0.967', 'T2757.mol2': '0.967', 'T2998.mol2': '1.000', 'T2836.mol2': '0.966', 'T5528.mol2': '0.887', 'T2177.mol2': '0.967', 'TN1084.mol2': '0.966', 'TN1039.mol2': '0.967', 'T5S0689.mol2': '0.967', 'T0579.mol2': '0.991', 'T1027.mol2': '0.967', 'T6630.mol2': '0.967', 'T2835.mol2': '0.967'} start FitDock FitDock {'TN1990.mol2': '0.71', 'T5S1331.mol2': '0.925', 'T8114.mol2': '0.967', 'T2988.mol2': '0.759', 'T2174.mol2': '0.953', 'T2987.mol2': '0.803', 'T5742.mol2': '0.834', 'T3828.mol2': '0.741', 'T2757.mol2': '0.997', 'T2998.mol2': '0.81', 'T2836.mol2': '0.967', 'T5528.mol2': '0.916', 'T2177.mol2': '0.91', 'TN1084.mol2': '0.726', 'TN1039.mol2': '0.973', 'T5S0689.mol2': '0.815', 'T0579.mol2': '0.996', 'T1027.mol2': '0.91', 'T6630.mol2': '0', 'T2835.mol2': '0.928'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//TN1990.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T5S1331.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T8114.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T2988.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T2174.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T2987.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T5742.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T3828.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T2757.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T2998.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T2836.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T5528.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T2177.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//TN1084.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//TN1039.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T5S0689.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T0579.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T1027.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T6630.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2//T2835.mol2 --rf 0 Rigid-LS-align {'TN1990.mol2': '0.720', 'T5S1331.mol2': '0.921', 'T8114.mol2': '0.958', 'T2988.mol2': '0.779', 'T2174.mol2': '0.908', 'T2987.mol2': '0.721', 'T5742.mol2': '0.726', 'T3828.mol2': '0.745', 'T2757.mol2': '0.939', 'T2998.mol2': '0.884', 'T2836.mol2': '0.948', 'T5528.mol2': 'scoMt', 'T2177.mol2': '0.895', 'TN1084.mol2': '0.673', 'TN1039.mol2': '0.951', 'T5S0689.mol2': '0.692', 'T0579.mol2': '0.970', 'T1027.mol2': '0.887', 'T6630.mol2': 'scoMt', 'T2835.mol2': '0.924'} start Flexi-LS-align Flexi-LS-align {'TN1990.mol2': '0.720', 'T5S1331.mol2': '0.921', 'T8114.mol2': '0.958', 'T2988.mol2': '0.779', 'T2174.mol2': '0.908', 'T2987.mol2': '0.721', 'T5742.mol2': '0.726', 'T3828.mol2': '0.745', 'T2757.mol2': '0.939', 'T2998.mol2': '0.884', 'T2836.mol2': '0.948', 'T5528.mol2': 'scoMt', 'T2177.mol2': '0.895', 'TN1084.mol2': '0.673', 'TN1039.mol2': '0.951', 'T5S0689.mol2': '0.692', 'T0579.mol2': '0.970', 'T1027.mol2': '0.887', 'T6630.mol2': 'scoMt', 'T2835.mol2': '0.924'} start FP2 FP2 {'TN1990.mol2': '0.351', 'T5S1331.mol2': '0.889', 'T8114.mol2': '0.954', 'T2988.mol2': '0.437', 'T2174.mol2': '1', 'T2987.mol2': '0.44', 'T5742.mol2': '0.265', 'T3828.mol2': '0.44', 'T2757.mol2': '0.684', 'T2998.mol2': '0.490', 'T2836.mol2': '0.969', 'T5528.mol2': '0.184', 'T2177.mol2': '0.936', 'TN1084.mol2': '0.344', 'TN1039.mol2': '0.984', 'T5S0689.mol2': '0.277', 'T0579.mol2': '1', 'T1027.mol2': '0.888', 'T6630.mol2': '1', 'T2835.mol2': '0.880'} start FP4 FP4 {'TN1990.mol2': '0.789', 'T5S1331.mol2': '1', 'T8114.mol2': '1', 'T2988.mol2': '0.375', 'T2174.mol2': '1', 'T2987.mol2': '0.291', 'T5742.mol2': '0.590', 'T3828.mol2': '0.291', 'T2757.mol2': '0.531', 'T2998.mol2': '0.608', 'T2836.mol2': '0.9', 'T5528.mol2': '0.428', 'T2177.mol2': '0.947', 'TN1084.mol2': '0.736', 'TN1039.mol2': '0.9', 'T5S0689.mol2': '0.590', 'T0579.mol2': '1', 'T1027.mol2': '0.947', 'T6630.mol2': '1', 'T2835.mol2': '0.947'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Wed May 20 01:53:54 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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//TN1990.mol2 Ligand Similarity(Nmin): 0.86 Ligand Similarity(Mmax): 0.71 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/TN1990-super.mol2 Run-time: 0.306 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T5S1331.mol2 Ligand Similarity(Nmin): 0.967 Ligand Similarity(Mmax): 0.925 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T5S1331-super.mol2 Run-time: 0.192 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T8114.mol2 Ligand Similarity(Nmin): 0.967 Ligand Similarity(Mmax): 0.967 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T8114-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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T2988.mol2 Ligand Similarity(Nmin): 0.759 Ligand Similarity(Mmax): 0.529 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T2988-super.mol2 Run-time: 0.207 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T2174.mol2 Ligand Similarity(Nmin): 0.996 Ligand Similarity(Mmax): 0.953 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T2174-super.mol2 Run-time: 0.202 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T2987.mol2 Ligand Similarity(Nmin): 0.84 Ligand Similarity(Mmax): 0.803 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T2987-super.mol2 Run-time: 0.522 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T5742.mol2 Ligand Similarity(Nmin): 0.872 Ligand Similarity(Mmax): 0.834 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T5742-super.mol2 Run-time: 0.486 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T3828.mol2 Ligand Similarity(Nmin): 0.775 Ligand Similarity(Mmax): 0.741 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T3828-super.mol2 Run-time: 0.553 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T2757.mol2 Ligand Similarity(Nmin): 0.997 Ligand Similarity(Mmax): 0.695 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T2757-super.mol2 Run-time: 0.377 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T2998.mol2 Ligand Similarity(Nmin): 0.81 Ligand Similarity(Mmax): 0.81 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T2998-super.mol2 Run-time: 0.0643 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T2836.mol2 Ligand Similarity(Nmin): 0.967 Ligand Similarity(Mmax): 0.967 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T2836-super.mol2 Run-time: 0.223 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T5528.mol2 Ligand Similarity(Nmin): 0.958 Ligand Similarity(Mmax): 0.916 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T5528-super.mol2 Run-time: 0.172 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T2177.mol2 Ligand Similarity(Nmin): 0.997 Ligand Similarity(Mmax): 0.91 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T2177-super.mol2 Run-time: 0.209 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//TN1084.mol2 Ligand Similarity(Nmin): 0.879 Ligand Similarity(Mmax): 0.726 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/TN1084-super.mol2 Run-time: 0.416 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//TN1039.mol2 Ligand Similarity(Nmin): 0.973 Ligand Similarity(Mmax): 0.973 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/TN1039-super.mol2 Run-time: 0.277 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T5S0689.mol2 Ligand Similarity(Nmin): 0.852 Ligand Similarity(Mmax): 0.815 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T5S0689-super.mol2 Run-time: 0.5 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T0579.mol2 Ligand Similarity(Nmin): 0.996 Ligand Similarity(Mmax): 0.996 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T0579-super.mol2 Run-time: 0.211 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T1027.mol2 Ligand Similarity(Nmin): 0.997 Ligand Similarity(Mmax): 0.91 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T1027-super.mol2 Run-time: 0.189 (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/20260519115309/q_myricetin.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260519115309/mol2//T2835.mol2 Ligand Similarity(Nmin): 0.971 Ligand Similarity(Mmax): 0.928 Output is saved in: ../dock_file/Guest/ligmate/20260519115309/T2835-super.mol2 Run-time: 0.189 (sec) 转化mol2形式 QUERY:../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 TEMPL:../lib/sdf/sdf_3d_TCMML 4% 01:53:10 8% 01:53:10 ../lib/sdf/sdf_3d_TCMML/T3136.sdf 12% 01:53:10 16% 01:53:10 20% 01:53:10 25% 01:53:10 29% 01:53:10 33% 01:53:11 37% 01:53:11 41% 01:53:11 46% 01:53:11 50% 01:53:11 54% 01:53:11 ../lib/sdf/sdf_3d_TCMML/T14128.sdf 58% 01:53:11 62% 01:53:11 66% 01:53:11 71% 01:53:11 75% 01:53:11 79% 01:53:11 83% 01:53:12 87% 01:53:12 92% 01:53:12 96% 01:53:12 number of molecule in library:2388 sort: T0579.mol2 0.699 T2174.mol2 0.525 T8114.mol2 0.512 T6630.mol2 0.512 T2998.mol2 0.476 T2835.mol2 0.470 T2757.mol2 0.466 TN1990.mol2 0.462 TN1039.mol2 0.453 T5S1331.mol2 0.452 T1027.mol2 0.446 T2836.mol2 0.437 T3828.mol2 0.435 T2987.mol2 0.435 T5S0689.mol2 0.430 TN1084.mol2 0.425 T5742.mol2 0.414 T2177.mol2 0.412 T5528.mol2 0.407 T2988.mol2 0.394 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/Guest/ligmate/20260519115309/q_myricetin.mol2 ../dock_file/Guest/ligmate/20260519115309/mol2/ Morgan ../dock_file/Guest/ligmate/20260519115309 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_myricetin 318.2 6 7 7 8 3 1.2 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/Guest/ligmate/20260519115309 q_myricetin.sdf osbarrera6@gmail.com MorganFingerprint tcmml