DB09118.mol2 0.380 DB09039.mol2 0.304 DB00839.mol2 0.260 DB00715.mol2 0.243 DB00645.mol2 0.242 DB00827.mol2 0.237 DB01058.mol2 0.229 DB00820.mol2 0.227 DB11963.mol2 0.227 DB00350.mol2 0.224 DB04865.mol2 0.221 DB11285.mol2 0.218 DB00961.mol2 0.217 DB01148.mol2 0.217 DB12728.mol2 0.216 DB06814.mol2 0.215 DB06155.mol2 0.215 DB02925.mol2 0.211 DB11642.mol2 0.210 DB00590.mol2 0.208 start LigMate LigMate {'DB00961.mol2': '0.002', 'DB06155.mol2': '0.007', 'DB00839.mol2': '0.001', 'DB11963.mol2': '0.006', 'DB12728.mol2': '0.003', 'DB00590.mol2': '0.014', 'DB09039.mol2': '0.010', 'DB01148.mol2': '0.015', 'DB01058.mol2': '0.000', 'DB00827.mol2': '0.002', 'DB00350.mol2': '0.002', 'DB00645.mol2': '0.002', 'DB00715.mol2': '0.022', 'DB11285.mol2': '0.002', 'DB09118.mol2': '0.029', 'DB04865.mol2': '0.320', 'DB02925.mol2': '0.005', 'DB11642.mol2': '0.003', 'DB00820.mol2': '0.066', 'DB06814.mol2': '0.005'} start FitDock FitDock {'DB00961.mol2': '0.478', 'DB06155.mol2': '0.779', 'DB00839.mol2': '0.592', 'DB11963.mol2': '0.733', 'DB12728.mol2': '0.763', 'DB00590.mol2': '0.659', 'DB09039.mol2': '0.799', 'DB01148.mol2': '0.844', 'DB01058.mol2': '0.738', 'DB00827.mol2': '0.635', 'DB00350.mol2': '0.543', 'DB00645.mol2': '0.581', 'DB00715.mol2': '0.812', 'DB11285.mol2': '0.713', 'DB09118.mol2': '0.723', 'DB04865.mol2': '0.756', 'DB02925.mol2': '0.66', 'DB11642.mol2': '0.682', 'DB00820.mol2': '0.736', 'DB06814.mol2': '0.827'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB00961.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB06155.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB00839.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB11963.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB12728.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB00590.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB09039.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB01148.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB01058.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB00827.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB00350.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB00645.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB00715.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB11285.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB09118.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB04865.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB02925.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB11642.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB00820.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2//DB06814.mol2 --rf 0 Rigid-LS-align {'DB00961.mol2': '0.560', 'DB06155.mol2': '0.669', 'DB00839.mol2': '0.509', 'DB11963.mol2': '0.727', 'DB12728.mol2': '0.619', 'DB00590.mol2': '0.680', 'DB09039.mol2': '0.609', 'DB01148.mol2': '0.690', 'DB01058.mol2': '0.522', 'DB00827.mol2': '0.579', 'DB00350.mol2': '0.491', 'DB00645.mol2': '0.631', 'DB00715.mol2': '0.704', 'DB11285.mol2': '0.580', 'DB09118.mol2': '0.649', 'DB04865.mol2': '0.550', 'DB02925.mol2': '0.543', 'DB11642.mol2': '0.618', 'DB00820.mol2': '0.642', 'DB06814.mol2': '0.608'} start Flexi-LS-align Flexi-LS-align {'DB00961.mol2': '0.560', 'DB06155.mol2': '0.669', 'DB00839.mol2': '0.509', 'DB11963.mol2': '0.727', 'DB12728.mol2': '0.619', 'DB00590.mol2': '0.680', 'DB09039.mol2': '0.609', 'DB01148.mol2': '0.690', 'DB01058.mol2': '0.522', 'DB00827.mol2': '0.579', 'DB00350.mol2': '0.491', 'DB00645.mol2': '0.631', 'DB00715.mol2': '0.704', 'DB11285.mol2': '0.580', 'DB09118.mol2': '0.649', 'DB04865.mol2': '0.550', 'DB02925.mol2': '0.543', 'DB11642.mol2': '0.618', 'DB00820.mol2': '0.642', 'DB06814.mol2': '0.608'} start FP2 FP2 {'DB00961.mol2': '0.259', 'DB06155.mol2': '0.218', 'DB00839.mol2': '0.246', 'DB11963.mol2': '0.288', 'DB12728.mol2': '0.271', 'DB00590.mol2': '0.197', 'DB09039.mol2': '0.337', 'DB01148.mol2': '0.292', 'DB01058.mol2': '0.230', 'DB00827.mol2': '0.193', 'DB00350.mol2': '0.142', 'DB00645.mol2': '0.346', 'DB00715.mol2': '0.389', 'DB11285.mol2': '0.448', 'DB09118.mol2': '0.523', 'DB04865.mol2': '0.304', 'DB02925.mol2': '0.225', 'DB11642.mol2': '0.256', 'DB00820.mol2': '0.267', 'DB06814.mol2': '0.404'} start FP4 FP4 {'DB00961.mol2': '0.333', 'DB06155.mol2': '0.416', 'DB00839.mol2': '0.304', 'DB11963.mol2': '0.571', 'DB12728.mol2': '0.2', 'DB00590.mol2': '0.4', 'DB09039.mol2': '0.333', 'DB01148.mol2': '0.392', 'DB01058.mol2': '0.434', 'DB00827.mol2': '0.333', 'DB00350.mol2': '0.227', 'DB00645.mol2': '0.32', 'DB00715.mol2': '0.32', 'DB11285.mol2': '0.478', 'DB09118.mol2': '0.458', 'DB04865.mol2': '0.333', 'DB02925.mol2': '0.36', 'DB11642.mol2': '0.217', 'DB00820.mol2': '0.416', 'DB06814.mol2': '0.285'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Sun May 24 23:02:30 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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB00961.mol2 Ligand Similarity(Nmin): 0.557 Ligand Similarity(Mmax): 0.478 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB00961-super.mol2 Run-time: 0.0421 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB06155.mol2 Ligand Similarity(Nmin): 0.779 Ligand Similarity(Mmax): 0.545 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB06155-super.mol2 Run-time: 0.0642 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB00839.mol2 Ligand Similarity(Nmin): 0.592 Ligand Similarity(Mmax): 0.592 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB00839-super.mol2 Run-time: 0.0493 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB11963.mol2 Ligand Similarity(Nmin): 0.733 Ligand Similarity(Mmax): 0.466 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB11963-super.mol2 Run-time: 1.18 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB12728.mol2 Ligand Similarity(Nmin): 0.802 Ligand Similarity(Mmax): 0.763 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB12728-super.mol2 Run-time: 2.07 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB00590.mol2 Ligand Similarity(Nmin): 0.659 Ligand Similarity(Mmax): 0.419 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB00590-super.mol2 Run-time: 0.0934 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB09039.mol2 Ligand Similarity(Nmin): 0.799 Ligand Similarity(Mmax): 0.579 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB09039-super.mol2 Run-time: 0.0812 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB01148.mol2 Ligand Similarity(Nmin): 0.844 Ligand Similarity(Mmax): 0.611 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB01148-super.mol2 Run-time: 3.65 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB01058.mol2 Ligand Similarity(Nmin): 0.738 Ligand Similarity(Mmax): 0.674 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB01058-super.mol2 Run-time: 0.0352 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB00827.mol2 Ligand Similarity(Nmin): 0.701 Ligand Similarity(Mmax): 0.635 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB00827-super.mol2 Run-time: 0.0583 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB00350.mol2 Ligand Similarity(Nmin): 0.76 Ligand Similarity(Mmax): 0.543 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB00350-super.mol2 Run-time: 0.0222 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB00645.mol2 Ligand Similarity(Nmin): 0.581 Ligand Similarity(Mmax): 0.581 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB00645-super.mol2 Run-time: 0.146 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB00715.mol2 Ligand Similarity(Nmin): 0.812 Ligand Similarity(Mmax): 0.711 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB00715-super.mol2 Run-time: 0.109 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB11285.mol2 Ligand Similarity(Nmin): 0.936 Ligand Similarity(Mmax): 0.713 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB11285-super.mol2 Run-time: 0.0416 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB09118.mol2 Ligand Similarity(Nmin): 0.893 Ligand Similarity(Mmax): 0.723 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB09118-super.mol2 Run-time: 0.0332 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB04865.mol2 Ligand Similarity(Nmin): 0.756 Ligand Similarity(Mmax): 0.407 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB04865-super.mol2 Run-time: 4.17 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB02925.mol2 Ligand Similarity(Nmin): 0.66 Ligand Similarity(Mmax): 0.555 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB02925-super.mol2 Run-time: 0.1 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB11642.mol2 Ligand Similarity(Nmin): 0.716 Ligand Similarity(Mmax): 0.682 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB11642-super.mol2 Run-time: 0.136 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB00820.mol2 Ligand Similarity(Nmin): 0.736 Ligand Similarity(Mmax): 0.533 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB00820-super.mol2 Run-time: 0.0592 (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/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260524203157/mol2//DB06814.mol2 Ligand Similarity(Nmin): 0.827 Ligand Similarity(Mmax): 0.723 Output is saved in: ../dock_file/Guest/ligmate/20260524203157/DB06814-super.mol2 Run-time: 0.104 (sec) 转化mol2形式 QUERY:../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 TEMPL:../lib/sdf/sdf_3d_app_single_filter 4% 23:01:57 8% 23:01:58 12% 23:01:58 17% 23:01:58 21% 23:01:58 ../lib/sdf/sdf_3d_app_single_filter/DB09481.sdf 25% 23:01:58 30% 23:01:58 34% 23:01:58 38% 23:01:58 43% 23:01:58 47% 23:01:58 ../lib/sdf/sdf_3d_app_single_filter/DB14509.sdf 51% 23:01:58 ../lib/sdf/sdf_3d_app_single_filter/DB13322.sdf 56% 23:01:58 60% 23:01:58 64% 23:01:58 ../lib/sdf/sdf_3d_app_single_filter/DB00225.sdf 69% 23:01:58 73% 23:01:58 77% 23:01:58 82% 23:01:58 86% 23:01:58 90% 23:01:58 95% 23:01:58 99% 23:01:58 number of molecule in library:2311 sort: DB09118.mol2 0.380 DB09039.mol2 0.304 DB00839.mol2 0.260 DB00715.mol2 0.243 DB00645.mol2 0.242 DB00827.mol2 0.237 DB01058.mol2 0.229 DB00820.mol2 0.227 DB11963.mol2 0.227 DB00350.mol2 0.224 DB04865.mol2 0.221 DB11285.mol2 0.218 DB00961.mol2 0.217 DB01148.mol2 0.217 DB12728.mol2 0.216 DB06814.mol2 0.215 DB06155.mol2 0.215 DB02925.mol2 0.211 DB11642.mol2 0.210 DB00590.mol2 0.208 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/Guest/ligmate/20260524203157/q_Conformer3D_COMPOUND_CID_638024.mol2 ../dock_file/Guest/ligmate/20260524203157/mol2/ Morgan ../dock_file/Guest/ligmate/20260524203157 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_Conformer3D_COMPOUND_CID_638024 285.3 0 1 4 4 3 3.1 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/Guest/ligmate/20260524203157 q_Conformer3D_COMPOUND_CID_638024.sdf nishitakg@gmail.com MorganFingerprint FDA-approved