DB08340.mol2 0.500 DB03672.mol2 0.469 DB02882.mol2 0.450 DB08454.mol2 0.430 DB07966.mol2 0.429 DB08354.mol2 0.426 DB07267.mol2 0.417 DB08063.mol2 0.407 DB13531.mol2 0.402 DB07183.mol2 0.390 DB13347.mol2 0.389 DB13551.mol2 0.383 DB08121.mol2 0.381 DB08709.mol2 0.381 DB06851.mol2 0.376 DB07826.mol2 0.376 DB02086.mol2 0.375 DB13596.mol2 0.375 DB07501.mol2 0.374 DB07504.mol2 0.374 start LigMate LigMate {'DB07501.mol2': '0.081', 'DB08063.mol2': '0.029', 'DB08354.mol2': '0.256', 'DB13531.mol2': '0.022', 'DB07267.mol2': '0.287', 'DB08454.mol2': '0.212', 'DB13551.mol2': '0.061', 'DB13596.mol2': '0.036', 'DB07966.mol2': '0.907', 'DB06851.mol2': '0.089', 'DB07183.mol2': '0.128', 'DB08121.mol2': '0.008', 'DB13347.mol2': '0.027', 'DB07504.mol2': '0.076', 'DB02882.mol2': '0.107', 'DB02086.mol2': '0.027', 'DB08340.mol2': '0.944', 'DB03672.mol2': '0.212', 'DB08709.mol2': '0.033', 'DB07826.mol2': '0.001'} start FitDock FitDock {'DB07501.mol2': '0.629', 'DB08063.mol2': '0.764', 'DB08354.mol2': '0.928', 'DB13531.mol2': '0.741', 'DB07267.mol2': '0.924', 'DB08454.mol2': '0.798', 'DB13551.mol2': '0.607', 'DB13596.mol2': '0.624', 'DB07966.mol2': '0.943', 'DB06851.mol2': '0.558', 'DB07183.mol2': '0.635', 'DB08121.mol2': '0.644', 'DB13347.mol2': '0.716', 'DB07504.mol2': '0.629', 'DB02882.mol2': '0.442', 'DB02086.mol2': '0.514', 'DB08340.mol2': '0.665', 'DB03672.mol2': '0.842', 'DB08709.mol2': '0.678', 'DB07826.mol2': '0.682'} start Rigid-LS-align ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07501.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08063.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08354.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB13531.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07267.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08454.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB13551.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB13596.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07966.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB06851.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07183.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08121.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB13347.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07504.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB02882.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB02086.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08340.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB03672.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08709.mol2 --rf 0 ../program/LSalign/LSalign ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07826.mol2 --rf 0 Rigid-LS-align {'DB07501.mol2': '0.704', 'DB08063.mol2': '0.709', 'DB08354.mol2': '0.701', 'DB13531.mol2': '0.641', 'DB07267.mol2': '0.815', 'DB08454.mol2': '0.679', 'DB13551.mol2': '0.562', 'DB13596.mol2': '0.590', 'DB07966.mol2': '0.804', 'DB06851.mol2': '0.475', 'DB07183.mol2': '0.772', 'DB08121.mol2': '0.650', 'DB13347.mol2': '0.679', 'DB07504.mol2': '0.690', 'DB02882.mol2': '0.779', 'DB02086.mol2': '0.686', 'DB08340.mol2': '0.703', 'DB03672.mol2': '0.617', 'DB08709.mol2': '0.652', 'DB07826.mol2': '0.654'} start Flexi-LS-align Flexi-LS-align {'DB07501.mol2': '0.704', 'DB08063.mol2': '0.709', 'DB08354.mol2': '0.701', 'DB13531.mol2': '0.641', 'DB07267.mol2': '0.815', 'DB08454.mol2': '0.679', 'DB13551.mol2': '0.562', 'DB13596.mol2': '0.590', 'DB07966.mol2': '0.804', 'DB06851.mol2': '0.475', 'DB07183.mol2': '0.772', 'DB08121.mol2': '0.650', 'DB13347.mol2': '0.679', 'DB07504.mol2': '0.690', 'DB02882.mol2': '0.779', 'DB02086.mol2': '0.686', 'DB08340.mol2': '0.703', 'DB03672.mol2': '0.617', 'DB08709.mol2': '0.652', 'DB07826.mol2': '0.654'} start FP2 FP2 {'DB07501.mol2': '0.443', 'DB08063.mol2': '0.239', 'DB08354.mol2': '0.471', 'DB13531.mol2': '0.265', 'DB07267.mol2': '0.483', 'DB08454.mol2': '0.423', 'DB13551.mol2': '0.266', 'DB13596.mol2': '0.242', 'DB07966.mol2': '0.472', 'DB06851.mol2': '0.402', 'DB07183.mol2': '0.361', 'DB08121.mol2': '0.150', 'DB13347.mol2': '0.147', 'DB07504.mol2': '0.443', 'DB02882.mol2': '0.231', 'DB02086.mol2': '0.053', 'DB08340.mol2': '0.411', 'DB03672.mol2': '0.352', 'DB08709.mol2': '0.25', 'DB07826.mol2': '0.217'} start FP4 FP4 {'DB07501.mol2': '0.5', 'DB08063.mol2': '0.285', 'DB08354.mol2': '0.562', 'DB13531.mol2': '0.388', 'DB07267.mol2': '0.909', 'DB08454.mol2': '0.833', 'DB13551.mol2': '0.571', 'DB13596.mol2': '0.529', 'DB07966.mol2': '0.666', 'DB06851.mol2': '0.5', 'DB07183.mol2': '0.5', 'DB08121.mol2': '0.266', 'DB13347.mol2': '0.312', 'DB07504.mol2': '0.5', 'DB02882.mol2': '0.444', 'DB02086.mol2': '0.25', 'DB08340.mol2': '0.692', 'DB03672.mol2': '0.615', 'DB08709.mol2': '0.470', 'DB07826.mol2': '0.210'} ## ## # ##### ##### ##### # # # # # # # # # # # # # # # # # # # # # # # ###### # # # # # # #### # # # # # # # ## # ## ## ##### ##### #### # # v3.2.2 XLOGP3 starts ... Mon Apr 27 01:53:06 2026 ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07501.mol2 Ligand Similarity(Nmin): 0.629 Ligand Similarity(Mmax): 0.542 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB07501-super.mol2 Run-time: 0.516 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08063.mol2 Ligand Similarity(Nmin): 0.764 Ligand Similarity(Mmax): 0.658 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB08063-super.mol2 Run-time: 0.184 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08354.mol2 Ligand Similarity(Nmin): 0.928 Ligand Similarity(Mmax): 0.859 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB08354-super.mol2 Run-time: 0.469 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB13531.mol2 Ligand Similarity(Nmin): 0.805 Ligand Similarity(Mmax): 0.741 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB13531-super.mol2 Run-time: 0.164 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07267.mol2 Ligand Similarity(Nmin): 0.962 Ligand Similarity(Mmax): 0.924 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB07267-super.mol2 Run-time: 3.57 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08454.mol2 Ligand Similarity(Nmin): 0.867 Ligand Similarity(Mmax): 0.798 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB08454-super.mol2 Run-time: 3.06 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB13551.mol2 Ligand Similarity(Nmin): 0.799 Ligand Similarity(Mmax): 0.607 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB13551-super.mol2 Run-time: 0.0734 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB13596.mol2 Ligand Similarity(Nmin): 0.781 Ligand Similarity(Mmax): 0.624 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB13596-super.mol2 Run-time: 0.0799 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07966.mol2 Ligand Similarity(Nmin): 0.943 Ligand Similarity(Mmax): 0.813 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB07966-super.mol2 Run-time: 0.469 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB06851.mol2 Ligand Similarity(Nmin): 0.996 Ligand Similarity(Mmax): 0.558 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB06851-super.mol2 Run-time: 0.125 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07183.mol2 Ligand Similarity(Nmin): 0.635 Ligand Similarity(Mmax): 0.529 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB07183-super.mol2 Run-time: 0.488 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08121.mol2 Ligand Similarity(Nmin): 0.671 Ligand Similarity(Mmax): 0.644 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB08121-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/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB13347.mol2 Ligand Similarity(Nmin): 0.716 Ligand Similarity(Mmax): 0.688 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB13347-super.mol2 Run-time: 0.156 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07504.mol2 Ligand Similarity(Nmin): 0.629 Ligand Similarity(Mmax): 0.542 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB07504-super.mol2 Run-time: 0.512 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB02882.mol2 Ligand Similarity(Nmin): 0.442 Ligand Similarity(Mmax): 0.395 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB02882-super.mol2 Run-time: 0.124 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB02086.mol2 Ligand Similarity(Nmin): 0.514 Ligand Similarity(Mmax): 0.476 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB02086-super.mol2 Run-time: 0.216 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08340.mol2 Ligand Similarity(Nmin): 0.723 Ligand Similarity(Mmax): 0.665 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB08340-super.mol2 Run-time: 0.296 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB03672.mol2 Ligand Similarity(Nmin): 0.957 Ligand Similarity(Mmax): 0.842 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB03672-super.mol2 Run-time: 0.325 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB08709.mol2 Ligand Similarity(Nmin): 0.706 Ligand Similarity(Mmax): 0.678 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB08709-super.mol2 Run-time: 0.122 (sec) ************************FitDock************************ Software for protein-ligand docking by referring similar protein-ligand complex structure v1.0.9 The Cao Lab ******************************************************* Template Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 Query Ligand: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2//DB07826.mol2 Ligand Similarity(Nmin): 0.682 Ligand Similarity(Mmax): 0.655 Output is saved in: ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/DB07826-super.mol2 Run-time: 0.169 (sec) 转化mol2形式 QUERY:../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 TEMPL:../lib/sdf/sdf_3d_exp_single_filter 1% 01:52:25 3% 01:52:25 5% 01:52:25 6% 01:52:25 8% 01:52:25 ../lib/sdf/sdf_3d_exp_single_filter/DB02188.sdf 10% 01:52:25 11% 01:52:26 13% 01:52:26 15% 01:52:26 ../lib/sdf/sdf_3d_exp_single_filter/DB14494.sdf 16% 01:52:26 ../lib/sdf/sdf_3d_exp_single_filter/DB04231.sdf 18% 01:52:26 ../lib/sdf/sdf_3d_exp_single_filter/DB04100.sdf 20% 01:52:26 21% 01:52:26 23% 01:52:27 ../lib/sdf/sdf_3d_exp_single_filter/DB11281.sdf 25% 01:52:27 26% 01:52:27 28% 01:52:27 ../lib/sdf/sdf_3d_exp_single_filter/DB03871.sdf 30% 01:52:27 32% 01:52:28 33% 01:52:28 ../lib/sdf/sdf_3d_exp_single_filter/DB13698.sdf 35% 01:52:28 37% 01:52:28 38% 01:52:28 40% 01:52:28 42% 01:52:28 43% 01:52:28 ../lib/sdf/sdf_3d_exp_single_filter/DB08276.sdf 45% 01:52:28 ../lib/sdf/sdf_3d_exp_single_filter/DB14497.sdf 47% 01:52:28 ../lib/sdf/sdf_3d_exp_single_filter/DB01929.sdf 48% 01:52:29 50% 01:52:29 52% 01:52:29 ../lib/sdf/sdf_3d_exp_single_filter/DB13322.sdf 53% 01:52:29 55% 01:52:29 57% 01:52:29 58% 01:52:29 60% 01:52:29 62% 01:52:29 64% 01:52:29 65% 01:52:29 67% 01:52:30 69% 01:52:30 70% 01:52:30 72% 01:52:30 74% 01:52:30 75% 01:52:30 77% 01:52:30 79% 01:52:30 ../lib/sdf/sdf_3d_exp_single_filter/DB03436.sdf 80% 01:52:30 82% 01:52:30 84% 01:52:30 85% 01:52:30 87% 01:52:31 89% 01:52:31 90% 01:52:31 92% 01:52:31 ../lib/sdf/sdf_3d_exp_single_filter/DB04156.sdf 94% 01:52:31 96% 01:52:31 97% 01:52:31 ../lib/sdf/sdf_3d_exp_single_filter/DB03492.sdf 99% 01:52:31 ../lib/sdf/sdf_3d_exp_single_filter/DB03934.sdf number of molecule in library:5920 sort: DB08340.mol2 0.500 DB03672.mol2 0.469 DB02882.mol2 0.450 DB08454.mol2 0.430 DB07966.mol2 0.429 DB08354.mol2 0.426 DB07267.mol2 0.417 DB08063.mol2 0.407 DB13531.mol2 0.402 DB07183.mol2 0.390 DB13347.mol2 0.389 DB13551.mol2 0.383 DB08121.mol2 0.381 DB08709.mol2 0.381 DB06851.mol2 0.376 DB07826.mol2 0.376 DB02086.mol2 0.375 DB13596.mol2 0.375 DB07501.mol2 0.374 DB07504.mol2 0.374 move top N molecules: python3 ../program/LBS_all_method.py ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/q_PH100.mol2 ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232/mol2/ Morgan ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232 calculate logp: name weight HBD HBA RB NXO Ring XLOGP q_PH100 326.4 2 2 5 4 4 5.2 generate top N molecules image: php ../php/sendResult_LS.php ../dock_file/leonardo-dbittencourt@educar.rs.gov.br/ligmate/20260426145232 q_PH100.mol leonardo-dbittencourt@educar.rs.gov.br MorganFingerprint FDA-experimental