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
30721 CCCNCC[C@@H](C)C=N[C@H](C)[C@H]1CON[C@H](C)O1 GraphBP 5VD2 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30722 CCCC(C1CC1)C1CC1C(CC)CNC(N)NC1C2CC21 GraphBP 5VD2 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30723 NCCNC1CC1C1CC1CC1C(Cl)C1CC1CN1 GraphBP 5VD2 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30724 CO[N]C1([N]C(O)NCF)C(C)C1OOF GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30725 O=C(O)CCCCCCCCC1C2OC12 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30726 CCCCC[C@@H]1C[C@H]1CC=C[C@@H]1[C@@H](C)C[C@H](C)C[C@H](CC[C@@]2(C)O[C@@H]2O)[C@H]1CO GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30727 CC=C[C@@H]([C@H](C)C[C@H](CC)CI)[C@H]1[C@@H]2N[C@@H]3CCN[C@]4(O)[C@H](/C=C\[C@H](COC3)[C@@H]21)N4[C@@]12[C@H]3[C@H]([C@]31C)[C@]1(CC[C@H]1C)[C@@]1(C)[C@H](C)[C@@H]21 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30728 CC1CC[Mg]C(C)CCC2C3C4C(C1)C234 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30729 C=CCC(CCC1ON=C2OC(O)C2C1CC(NC(C)CC1CC1)OC)(COO)C(C(N)CC(CO)CCCC)C1CC1 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30730 CC[C@@H](C)C=CC[C@@H]1CC=C[C@H]([C@H](CCC(O)O)C2CC2)[C@H]([C@@H]2[C@H]3CC[C@H]32)C1 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30731 CCC1CC2C(C)C12CCCC(O)C1CC2C3C4(CC4CCCCC4C5CC(OC6OC78C6C6OC67C86COO6)C45)CC123 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30732 CC(CCCCCCCCC1CCC1)CC12CC1C2 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30733 CCC1C(C)C2C(C(C)CNCCC(O)CCC3CC3)C12C GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30734 CCCCC(C)C(CC)C1(CCC)CC1[SH]1CC(O)CCOC(O)C(CC)C1C1N2C3C(C)(CCCC4(CF)CC4CC)C132 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30735 CC1NC(CNC2CC2)C2(O)OC2C1C GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

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