DB11183.mol2 0.246 DB00872.mol2 0.236 DB15594.mol2 0.226 DB01076.mol2 0.223 DB06663.mol2 0.222 DB01229.mol2 0.219 DB11630.mol2 0.216 DB00104.mol2 0.204 DB04794.mol2 0.202 DB08439.mol2 0.201 DB01698.mol2 0.199 DB08827.mol2 0.199 DB08995.mol2 0.199 DB04938.mol2 0.196 DB08949.mol2 0.194 DB00991.mol2 0.193 DB09355.mol2 0.192 DB06791.mol2 0.192 DB08883.mol2 0.191 DB11362.mol2 0.190 start LigMate LigMate {'DB08995.mol2': '0.000', 'DB04938.mol2': '0.000', 'DB01229.mol2': '0.000', 'DB06663.mol2': '0.000', 'DB06791.mol2': '0.000', 'DB00104.mol2': '', 'DB04794.mol2': '0.000', 'DB09355.mol2': '0.000', 'DB01698.mol2': '0.000', 'DB11362.mol2': '0.000', 'DB08439.mol2': '0.000', 'DB01076.mol2': '0.000', 'DB11630.mol2': '0.000', 'DB08883.mol2': '0.000', 'DB08949.mol2': '0.000', 'DB11183.mol2': '0.000', 'DB08827.mol2': '0.000', 'DB15594.mol2': '0.000', 'DB00872.mol2': '0.000', 'DB00991.mol2': '0.000'} start FitDock FitDock {'DB08995.mol2': '0.323', 'DB04938.mol2': '0.183', 'DB01229.mol2': '0', 'DB06663.mol2': '0.516', 'DB06791.mol2': '0.513', 'DB00104.mol2': '0.469', 'DB04794.mol2': '0.2', 'DB09355.mol2': '0.19', 'DB01698.mol2': '0.303', 'DB11362.mol2': '0.264', 'DB08439.mol2': '0.244', 'DB01076.mol2': '0.299', 'DB11630.mol2': '0.319', 'DB08883.mol2': '0.232', 'DB08949.mol2': '0.47', 'DB11183.mol2': '0.279', 'DB08827.mol2': '0.383', 'DB15594.mol2': '0.36', 'DB00872.mol2': '0.332', 'DB00991.mol2': '0.169'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08995.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB04938.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB01229.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB06663.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB06791.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB00104.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB04794.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB09355.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB01698.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB11362.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08439.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB01076.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB11630.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08883.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08949.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB11183.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08827.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB15594.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB00872.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB00991.mol2 --rf 0 Rigid-LS-align {'DB08995.mol2': '0.373', 'DB04938.mol2': '0.249', 'DB01229.mol2': '0.498', 'DB06663.mol2': '0.526', 'DB06791.mol2': '0.494', 'DB00104.mol2': '0.469', 'DB04794.mol2': '0.216', 'DB09355.mol2': '0.188', 'DB01698.mol2': '0.346', 'DB11362.mol2': '0.283', 'DB08439.mol2': '0.241', 'DB01076.mol2': '0.347', 'DB11630.mol2': '0.368', 'DB08883.mol2': '0.265', 'DB08949.mol2': '0.509', 'DB11183.mol2': '0.427', 'DB08827.mol2': '0.435', 'DB15594.mol2': '0.475', 'DB00872.mol2': '0.322', 'DB00991.mol2': '0.185'} start Flexi-LS-align Flexi-LS-align {'DB08995.mol2': '0.373', 'DB04938.mol2': '0.249', 'DB01229.mol2': '0.498', 'DB06663.mol2': '0.526', 'DB06791.mol2': '0.494', 'DB00104.mol2': '0.469', 'DB04794.mol2': '0.216', 'DB09355.mol2': '0.188', 'DB01698.mol2': '0.346', 'DB11362.mol2': '0.283', 'DB08439.mol2': '0.241', 'DB01076.mol2': '0.347', 'DB11630.mol2': '0.368', 'DB08883.mol2': '0.265', 'DB08949.mol2': '0.509', 'DB11183.mol2': '0.427', 'DB08827.mol2': '0.435', 'DB15594.mol2': '0.475', 'DB00872.mol2': '0.322', 'DB00991.mol2': '0.185'} start FP2 FP2 {'DB08995.mol2': '0.248', 'DB04938.mol2': '0.124', 'DB01229.mol2': '0.355', 'DB06663.mol2': '0.318', 'DB06791.mol2': '0.256', 'DB00104.mol2': '0.278', 'DB04794.mol2': '0.177', 'DB09355.mol2': '0.311', 'DB01698.mol2': '0.246', 'DB11362.mol2': '0.345', 'DB08439.mol2': '0.324', 'DB01076.mol2': '0.290', 'DB11630.mol2': '0.166', 'DB08883.mol2': '0.137', 'DB08949.mol2': '0.238', 'DB11183.mol2': '0.186', 'DB08827.mol2': '0.263', 'DB15594.mol2': '0.178', 'DB00872.mol2': '0.247', 'DB00991.mol2': '0.148'} start FP4 FP4 {'DB08995.mol2': '0.435', 'DB04938.mol2': '0.161', 'DB01229.mol2': '0.342', 'DB06663.mol2': '0.189', 'DB06791.mol2': '0.268', 'DB00104.mol2': '0.282', 'DB04794.mol2': '0.166', 'DB09355.mol2': '0.285', 'DB01698.mol2': '0.4', 'DB11362.mol2': '0.218', 'DB08439.mol2': '0.25', 'DB01076.mol2': '0.361', 'DB11630.mol2': '0.157', 'DB08883.mol2': '0.272', 'DB08949.mol2': '0.266', 'DB11183.mol2': '0.171', 'DB08827.mol2': '0.303', 'DB15594.mol2': '0.162', 'DB00872.mol2': '0.294', 'DB00991.mol2': '0.193'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Thu Apr 30 10:18:58 2026 ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08995.mol2 Ligand Similarity(Nmin): 0.555 Ligand Similarity(Mmax): 0.323 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB08995-super.mol2 Run-time: 29.4 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB04938.mol2 Ligand Similarity(Nmin): 0.502 Ligand Similarity(Mmax): 0.183 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB04938-super.mol2 Run-time: 1.19 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB06663.mol2 Ligand Similarity(Nmin): 0.516 Ligand Similarity(Mmax): 0.496 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB06663-super.mol2 Run-time: 6.7 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB06791.mol2 Ligand Similarity(Nmin): 0.513 Ligand Similarity(Mmax): 0.493 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB06791-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/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB00104.mol2 Ligand Similarity(Nmin): 0.489 Ligand Similarity(Mmax): 0.469 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB00104-super.mol2 Run-time: 6.35 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB04794.mol2 Ligand Similarity(Nmin): 0.617 Ligand Similarity(Mmax): 0.2 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB04794-super.mol2 Run-time: 1.98 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB09355.mol2 Ligand Similarity(Nmin): 0.739 Ligand Similarity(Mmax): 0.19 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB09355-super.mol2 Run-time: 0.855 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB01698.mol2 Ligand Similarity(Nmin): 0.521 Ligand Similarity(Mmax): 0.303 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB01698-super.mol2 Run-time: 18.7 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB11362.mol2 Ligand Similarity(Nmin): 0.558 Ligand Similarity(Mmax): 0.264 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB11362-super.mol2 Run-time: 1.92 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08439.mol2 Ligand Similarity(Nmin): 0.696 Ligand Similarity(Mmax): 0.244 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB08439-super.mol2 Run-time: 0.893 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB01076.mol2 Ligand Similarity(Nmin): 0.54 Ligand Similarity(Mmax): 0.299 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB01076-super.mol2 Run-time: 3.28 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB11630.mol2 Ligand Similarity(Nmin): 0.454 Ligand Similarity(Mmax): 0.319 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB11630-super.mol2 Run-time: 1.27 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08883.mol2 Ligand Similarity(Nmin): 0.636 Ligand Similarity(Mmax): 0.232 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB08883-super.mol2 Run-time: 1.12 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08949.mol2 Ligand Similarity(Nmin): 0.579 Ligand Similarity(Mmax): 0.47 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB08949-super.mol2 Run-time: 3.99 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB11183.mol2 Ligand Similarity(Nmin): 0.404 Ligand Similarity(Mmax): 0.279 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB11183-super.mol2 Run-time: 52.8 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB08827.mol2 Ligand Similarity(Nmin): 0.567 Ligand Similarity(Mmax): 0.383 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB08827-super.mol2 Run-time: 58.7 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB15594.mol2 Ligand Similarity(Nmin): 0.452 Ligand Similarity(Mmax): 0.36 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB15594-super.mol2 Run-time: 3.91 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB00872.mol2 Ligand Similarity(Nmin): 0.647 Ligand Similarity(Mmax): 0.332 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB00872-super.mol2 Run-time: 15.5 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 Query Ligand: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2//DB00991.mol2 Ligand Similarity(Nmin): 0.57 Ligand Similarity(Mmax): 0.169 Output is saved in: ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/DB00991-super.mol2 Run-time: 1.05 (sec) 无需转化mol2形式 QUERY:../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 TEMPL:../lib/sdf/sdf_3d_app_single_filter 4% 10:10:46 8% 10:10:46 12% 10:10:46 17% 10:10:46 21% 10:10:46 ../lib/sdf/sdf_3d_app_single_filter/DB09481.sdf 25% 10:10:46 30% 10:10:46 34% 10:10:46 38% 10:10:46 43% 10:10:47 47% 10:10:47 ../lib/sdf/sdf_3d_app_single_filter/DB14509.sdf 51% 10:10:47 ../lib/sdf/sdf_3d_app_single_filter/DB13322.sdf 56% 10:10:47 60% 10:10:47 64% 10:10:47 ../lib/sdf/sdf_3d_app_single_filter/DB00225.sdf 69% 10:10:47 73% 10:10:47 77% 10:10:47 82% 10:10:47 86% 10:10:47 90% 10:10:47 95% 10:10:47 99% 10:10:47 number of molecule in library:2311 sort: DB11183.mol2 0.246 DB00872.mol2 0.236 DB15594.mol2 0.226 DB01076.mol2 0.223 DB06663.mol2 0.222 DB01229.mol2 0.219 DB11630.mol2 0.216 DB00104.mol2 0.204 DB04794.mol2 0.202 DB08439.mol2 0.201 DB01698.mol2 0.199 DB08827.mol2 0.199 DB08995.mol2 0.199 DB04938.mol2 0.196 DB08949.mol2 0.194 DB00991.mol2 0.193 DB09355.mol2 0.192 DB06791.mol2 0.192 DB08883.mol2 0.191 DB11362.mol2 0.190 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/q_ligan_native.mol2 ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044/mol2/ Morgan ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_ligan_native 1047.1 10 14 22 20 8 3.5 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/ihsanularief@akfaryarsiptk.ac.id/ligmate/20260430091044 q_ligan_native.mol2 ihsanularief@akfaryarsiptk.ac.id MorganFingerprint FDA-approved