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
72436 CC(C)C(=C[C@@H]1[C@H](O)[C@@H]2CCC[C@H]3Cc4ccccc4[C@](O)(O[C@H]1[C@H]1OCCO[C@H]1C)N32)[C@H](C)C(=O)N(C)C TargetDiff 6DH7 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72437 O=C1C(CO)=CC[C@@H]2C[C@@](O)([C@H](Cc3ccccc3)C3=C(O)CC(=CO)C3)[C@@H](O)[C@H]12 TargetDiff 6DH7 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72438 CCC(O)C1C(O)C(O)CN(C(C)C)CC(O)C1O.OCc1ccccc1 TargetDiff 6DH7 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72439 CCCCC(O)C1C2CCCC/C=C\CCC/C=C3/CCCC(C3)C(O)(C2)C1O TargetDiff 6DH7 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72440 CC(C)C(O)C1(O)CC2=CCC=CC2c2ccc(C(=O)O)cc21 TargetDiff 6DH7 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72441 CCC(C)C1CC2CC(CC(C(=O)O)C(C)C(N)=O)CC(O)(C(COCO)C(O)=C=C3OC1CC3CCO)C(O)C2O TargetDiff 6DH7 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72442 CCC(CC=C=C[C@H]1C(O)=C(O)[C@H](CO)[C@H](OC(C)C)C[C@]1(O)C(=O)N=C1CCCN1)=NC(=O)O TargetDiff 6DH7 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72443 C[C@H](C[C@H]1N=C2NC(=S)N[C@H]2[C@@H]1O)OC[C@@H](O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1C(=C[C@@]12CC[C@@H](C[C@@H]1[C@@H]1C[C@H](F)CN1)C2)CO TargetDiff 6DH7 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72444 CC12C3CCC(O)C14CC(CC2C3)C1CCCC4C1 TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72445 CC12CCC3CCC(CC1)C2C3 TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72446 OC1C/C=C\C2CC3C=CC(F)=CC3C3C(C=CCC13)CC1C(F)CCCC2(O)C1(O)F TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
72447 CC12CCCC3(O)CC4CC5C(CC1)CC2(C4)C53C TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72448 CC1C(F)(F)CC2(O)CCC3C(O)=CCC45CC1(C)CC(F)(C2C34)C(C)(C)C5F TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
72449 C=CCC(C)F.CC(O)CC(C(=O)O)C(C)C(C)C(C)C.CCC(F)F.F.F TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
72450 CC12CC3CCC4C5CC6CC(C(O)C1C3)C4(C5)C2C6 TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

72436 to 72450 of 73725 items. Total 4915 pages.