DrugGen

Introduction

We evaluated the molecular generation methods and generated molecules using PoseBusters[paper]. Considering that PoseBusters is also suitable for evaluating molecular docking methods, we only retained indicators that may have reference significance in molecular generation and displayed all evaluation results on this page.

Section 1: An Overview of PoseBusters

Section 2: PoseBusters Filter Waterfall

The moleculars that cannot be Kekuleized have been excluded.

Section 3: Detailed Test Result Search

id smiles method pdb id PB valid mol pred loaded mol true loaded mol cond loaded sanitization all atoms connected bond lengths bond angles internal steric clash aromatic ring flatness double bond flatness internal energy protein ligand maximum distance minimum distance to protein minimum distance to organic cofactors minimum distance to inorganic cofactors minimum distance to waters volume overlap with protein volume overlap with organic cofactors volume overlap with inorganic cofactors volume overlap with waters
66421 CNNCN=C(NC(=O)[C@H]1C[C@H](O)[C@H](COC(=O)CC(N)=O)O1)OC(=O)O TargetDiff 6OM8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66422 CCN(C)C(C)=O TargetDiff 5LVQ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66423 O=C1C2CCOC3=C4/C(=N\2)CCC4C2C3=CCN=C2NC2CCCC2CC/C=N/C2C(O)CCC12 TargetDiff 5LVQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66424 O=C1CCCC2OC3CCC4CCC5C43C3C(OC4C6C(=O)NCC6C453)C12 TargetDiff 5LVQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66425 C[C@H]1CN([C@H]2C(F)=CCCC2O)C(=NC2C=CCC=C2)CC1=NC1=NN[C@@H](Cl)C1 TargetDiff 5LVQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66426 CC1C(=O)NCC(C(=O)C2=CCCC=C2O)CCC1CCC(N)=O TargetDiff 5LVQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66427 N=C(N)C1=C(O)C=CCC1 TargetDiff 5LVQ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66428 CN1CCC2=CC=NC(=O)C2C1=O TargetDiff 5LVQ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66429 C=C1CC2C(=N)CCN3C2=C1C=CC3C1NNC2=CC(C(O)C(F)(F)F)C=CC=C21 TargetDiff 5LVQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66430 CCC=CNC(=O)CCC[C@H](CCCCC)[C@@H]1CC(=CN)[C@@H](N[C@H]2SCC(O)C2=O)C1.c1ccncc1 TargetDiff 4O6W ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66431 CCN(C)C1=NC(C2=CCC(CC(C)=O)C(=O)O2)CC(N([O])[O])C1.CSNCF TargetDiff 4O6W ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66432 COC1=C(OC)[C@H]2C(C(=O)[C@@H](C)C2[C@H]2CC(N(C)C=C(C)O[C@H]3C=C(Cl)C=CC3)=NN2)C(CC(C)=O)=C1.O=C(F)CC=CCCN=CO TargetDiff 4O6W ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66433 C=C(CCNC1=CCCC1)CNCCO.CC(=O)C=CCCOC1=CCCC(Cc2ccc(CO)cc2)=C1.CC1=CC(F)=C(NNF)CC=C1.F TargetDiff 4O6W ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66434 CCOC1=C([C@H](C)C(N)=O)CC=CC1c1ccc(OC)cc1OC.FC(F)=C1CCCN1 TargetDiff 4O6W ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66435 CC(=O)CCC1CC(CCc2cccc(Cl)c2)=NC1C(F)CC(=O)F TargetDiff 4O6W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

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