DB00331.mol2 1.000 DB13100.mol2 0.444 DB00536.mol2 0.304 DB09513.mol2 0.200 DB09510.mol2 0.200 DB11129.mol2 0.200 DB03904.mol2 0.200 DB00594.mol2 0.196 DB14178.mol2 0.195 DB01018.mol2 0.192 DB00148.mol2 0.189 DB00851.mol2 0.188 DB00914.mol2 0.185 DB13245.mol2 0.182 DB01131.mol2 0.172 DB00371.mol2 0.151 DB06704.mol2 0.146 DB06797.mol2 0.145 DB00545.mol2 0.140 DB06614.mol2 0.139 start LigMate LigMate {'DB00371.mol2': '0.003', 'DB01131.mol2': '0.045', 'DB06614.mol2': '0.002', 'DB00148.mol2': '0.001', 'DB01018.mol2': '0.011', 'DB09513.mol2': '0.000', 'DB09510.mol2': '0.000', 'DB00594.mol2': '0.002', 'DB13245.mol2': '0.001', 'DB13100.mol2': '0.491', 'DB03904.mol2': '0.000', 'DB00536.mol2': '0.129', 'DB00914.mol2': '0.932', 'DB06704.mol2': '0.001', 'DB14178.mol2': '0.001', 'DB00545.mol2': '0.001', 'DB11129.mol2': '0.000', 'DB00331.mol2': '0.987', 'DB06797.mol2': '0.003', 'DB00851.mol2': '0.003'} start FitDock FitDock {'DB00371.mol2': '0.92', 'DB01131.mol2': '0.934', 'DB06614.mol2': '0.895', 'DB00148.mol2': '0.817', 'DB01018.mol2': '0.882', 'DB09513.mol2': '0.441', 'DB09510.mol2': '0.441', 'DB00594.mol2': '0.906', 'DB13245.mol2': '0.621', 'DB13100.mol2': '0.777', 'DB03904.mol2': '0.441', 'DB00536.mol2': '0.441', 'DB00914.mol2': '0.91', 'DB06704.mol2': '0.837', 'DB14178.mol2': '0.546', 'DB00545.mol2': '0.61', 'DB11129.mol2': '0.44', 'DB00331.mol2': '0.999', 'DB06797.mol2': '0.909', 'DB00851.mol2': '0.612'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB00371.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB01131.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB06614.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB00148.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB01018.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB09513.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB09510.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB00594.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB13245.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB13100.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB03904.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB00536.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB00914.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB06704.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB14178.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB00545.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB11129.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB00331.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB06797.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2//DB00851.mol2 --rf 0 Rigid-LS-align {'DB00371.mol2': '0.431', 'DB01131.mol2': '0.543', 'DB06614.mol2': '0.581', 'DB00148.mol2': '0.442', 'DB01018.mol2': '0.564', 'DB09513.mol2': '0.140', 'DB09510.mol2': '0.140', 'DB00594.mol2': '0.563', 'DB13245.mol2': '0.523', 'DB13100.mol2': '0.436', 'DB03904.mol2': '0.140', 'DB00536.mol2': '0.250', 'DB00914.mol2': '0.567', 'DB06704.mol2': '0.425', 'DB14178.mol2': '0.531', 'DB00545.mol2': '0.430', 'DB11129.mol2': '0.140', 'DB00331.mol2': '0.607', 'DB06797.mol2': '0.454', 'DB00851.mol2': '0.435'} start Flexi-LS-align Flexi-LS-align {'DB00371.mol2': '0.431', 'DB01131.mol2': '0.543', 'DB06614.mol2': '0.581', 'DB00148.mol2': '0.442', 'DB01018.mol2': '0.564', 'DB09513.mol2': '0.140', 'DB09510.mol2': '0.140', 'DB00594.mol2': '0.563', 'DB13245.mol2': '0.523', 'DB13100.mol2': '0.436', 'DB03904.mol2': '0.140', 'DB00536.mol2': '0.250', 'DB00914.mol2': '0.567', 'DB06704.mol2': '0.425', 'DB14178.mol2': '0.531', 'DB00545.mol2': '0.430', 'DB11129.mol2': '0.140', 'DB00331.mol2': '0.607', 'DB06797.mol2': '0.454', 'DB00851.mol2': '0.435'} start FP2 FP2 {'DB00371.mol2': '0.044', 'DB01131.mol2': '0.213', 'DB06614.mol2': '0.102', 'DB00148.mol2': '0.25', 'DB01018.mol2': '0.089', 'DB09513.mol2': '0.117', 'DB09510.mol2': '0.117', 'DB00594.mol2': '0.065', 'DB13245.mol2': '0.054', 'DB13100.mol2': '0.666', 'DB03904.mol2': '0.117', 'DB00536.mol2': '0.266', 'DB00914.mol2': '0.204', 'DB06704.mol2': '0.12', 'DB14178.mol2': '0.060', 'DB00545.mol2': '0.051', 'DB11129.mol2': '0.117', 'DB00331.mol2': '1', 'DB06797.mol2': '0.044', 'DB00851.mol2': '0.054'} start FP4 FP4 {'DB00371.mol2': '0.363', 'DB01131.mol2': '0.7', 'DB06614.mol2': '0.294', 'DB00148.mol2': '0.555', 'DB01018.mol2': '0.583', 'DB09513.mol2': '0.375', 'DB09510.mol2': '0.375', 'DB00594.mol2': '0.388', 'DB13245.mol2': '0.333', 'DB13100.mol2': '1', 'DB03904.mol2': '0.375', 'DB00536.mol2': '0.571', 'DB00914.mol2': '0.777', 'DB06704.mol2': '0.555', 'DB14178.mol2': '0.428', 'DB00545.mol2': '0.214', 'DB11129.mol2': '0.375', 'DB00331.mol2': '1', 'DB06797.mol2': '0.307', 'DB00851.mol2': '0.263'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Sat May 23 00:51:42 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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB00371.mol2 Ligand Similarity(Nmin): 0.92 Ligand Similarity(Mmax): 0.552 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB00371-super.mol2 Run-time: 0.907 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB01131.mol2 Ligand Similarity(Nmin): 0.934 Ligand Similarity(Mmax): 0.494 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB01131-super.mol2 Run-time: 0.0373 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB06614.mol2 Ligand Similarity(Nmin): 0.895 Ligand Similarity(Mmax): 0.35 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB06614-super.mol2 Run-time: 0.103 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB00148.mol2 Ligand Similarity(Nmin): 0.817 Ligand Similarity(Mmax): 0.817 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB00148-super.mol2 Run-time: 0.0214 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB01018.mol2 Ligand Similarity(Nmin): 0.882 Ligand Similarity(Mmax): 0.529 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB01018-super.mol2 Run-time: 0.0207 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB09513.mol2 Ligand Similarity(Nmin): 0.993 Ligand Similarity(Mmax): 0.441 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB09513-super.mol2 Run-time: 0.00208 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB09510.mol2 Ligand Similarity(Nmin): 0.993 Ligand Similarity(Mmax): 0.441 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB09510-super.mol2 Run-time: 0.00205 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB00594.mol2 Ligand Similarity(Nmin): 0.906 Ligand Similarity(Mmax): 0.543 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB00594-super.mol2 Run-time: 0.0199 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB13245.mol2 Ligand Similarity(Nmin): 0.621 Ligand Similarity(Mmax): 0.466 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB13245-super.mol2 Run-time: 0.0509 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB13100.mol2 Ligand Similarity(Nmin): 1 Ligand Similarity(Mmax): 0.777 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB13100-super.mol2 Run-time: 0.0089 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB03904.mol2 Ligand Similarity(Nmin): 0.993 Ligand Similarity(Mmax): 0.441 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB03904-super.mol2 Run-time: 0.00293 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB00536.mol2 Ligand Similarity(Nmin): 0.992 Ligand Similarity(Mmax): 0.441 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB00536-super.mol2 Run-time: 0.00316 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB00914.mol2 Ligand Similarity(Nmin): 0.91 Ligand Similarity(Mmax): 0.546 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB00914-super.mol2 Run-time: 0.0417 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB06704.mol2 Ligand Similarity(Nmin): 0.837 Ligand Similarity(Mmax): 0.628 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB06704-super.mol2 Run-time: 0.0202 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB14178.mol2 Ligand Similarity(Nmin): 0.546 Ligand Similarity(Mmax): 0.446 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB14178-super.mol2 Run-time: 0.0306 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB00545.mol2 Ligand Similarity(Nmin): 0.61 Ligand Similarity(Mmax): 0.422 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB00545-super.mol2 Run-time: 0.022 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB11129.mol2 Ligand Similarity(Nmin): 0.991 Ligand Similarity(Mmax): 0.44 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB11129-super.mol2 Run-time: 0.00533 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB00331.mol2 Ligand Similarity(Nmin): 0.999 Ligand Similarity(Mmax): 0.999 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB00331-super.mol2 Run-time: 0.0382 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB06797.mol2 Ligand Similarity(Nmin): 0.909 Ligand Similarity(Mmax): 0.511 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB06797-super.mol2 Run-time: 1.17 (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/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 Query Ligand: ../dock_file/Guest/ligmate/20260522135119/mol2//DB00851.mol2 Ligand Similarity(Nmin): 0.612 Ligand Similarity(Mmax): 0.424 Output is saved in: ../dock_file/Guest/ligmate/20260522135119/DB00851-super.mol2 Run-time: 0.0198 (sec) 转化mol2形式 QUERY:../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 TEMPL:../lib/sdf/sdf_3d_app_single_filter 4% 00:51:20 8% 00:51:21 12% 00:51:21 17% 00:51:21 21% 00:51:21 ../lib/sdf/sdf_3d_app_single_filter/DB09481.sdf 25% 00:51:21 30% 00:51:21 34% 00:51:21 38% 00:51:21 43% 00:51:21 47% 00:51:21 ../lib/sdf/sdf_3d_app_single_filter/DB14509.sdf 51% 00:51:21 ../lib/sdf/sdf_3d_app_single_filter/DB13322.sdf 56% 00:51:21 60% 00:51:21 64% 00:51:21 ../lib/sdf/sdf_3d_app_single_filter/DB00225.sdf 69% 00:51:21 73% 00:51:21 77% 00:51:21 82% 00:51:21 86% 00:51:21 90% 00:51:21 95% 00:51:21 99% 00:51:21 number of molecule in library:2311 sort: DB00331.mol2 1.000 DB13100.mol2 0.444 DB00536.mol2 0.304 DB09513.mol2 0.200 DB09510.mol2 0.200 DB11129.mol2 0.200 DB03904.mol2 0.200 DB00594.mol2 0.196 DB14178.mol2 0.195 DB01018.mol2 0.192 DB00148.mol2 0.189 DB00851.mol2 0.188 DB00914.mol2 0.185 DB13245.mol2 0.182 DB01131.mol2 0.172 DB00371.mol2 0.151 DB06704.mol2 0.146 DB06797.mol2 0.145 DB00545.mol2 0.140 DB06614.mol2 0.139 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/Guest/ligmate/20260522135119/q_Structure2D_COMPOUND_CID_4091.mol2 ../dock_file/Guest/ligmate/20260522135119/mol2/ Morgan ../dock_file/Guest/ligmate/20260522135119 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_Structure2D_COMPOUND_CID_4091 129.2 2 0 2 5 0 -1.2 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/Guest/ligmate/20260522135119 q_Structure2D_COMPOUND_CID_4091.sdf akporido.ufuomaroghene@acad.ufsm.br MorganFingerprint FDA-approved