Target

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

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
23221	[C][C][C]([C][C])/C([C][O])=[C]/[C@]12[C][C@]1([C][O])[C]2	DiffSBDD	5JSS	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
23222	[O][C]([C]1[C][C@@]12O[C@@]2([O])Cl)C(=O)[N][C]1[C]C1=O	DiffSBDD	5JSS	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
23223	[C][C][C][C]1[C]2[C]([C][O])[C@]12C([O])=O	DiffSBDD	5MEK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔
23224	[C][C]1[C][C]1C(=[C])C(=O)[C@@]1([C][C][C][C][C]=[N])[C]2N([C])N21	DiffSBDD	5MEK	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
23225	[C][C][C]1C(=[C])[C@@]12[C][C]2[C@@]1([C][C][N][C][C]([N][N][C])[C]2[C]N2[C][C])C(=[C])C1=O	DiffSBDD	5MEK	✖	✔	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
23226	[N]C(=O)[C][C][C]([O])N1N([O])[C@]12N1[C@]3([C]/C3=[C]/O[O])[C@]12[O]	DiffSBDD	5MEK	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
23227	[O]O[C]1O[C][C][C]2[C]([C]([O])[C]=O)N12	DiffSBDD	5MEK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
23228	[C][C][C]([C][C][C][C][C]([C][C]N1[C][C@]1([C])N=[N])[C]1[C][C]N2O[C]12)O[O]	DiffSBDD	5MEK	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔
23229	[C]=C1OC(=O)C([O])=C=C(O[O])[C@@]1([O])[C]([O])[C]1[C][C]1	DiffSBDD	5MEK	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
23230	[C][C]1[C][C@]2([C][N]C([C])=O)[C@]3(C([O])=O)[C][C@]32[C]1[C]([N][N][C][C][C]1[C][C@@]1([N])F)O[C@]1(O[O])ON1[C]P=O	DiffSBDD	5MEK	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
23231	[C]=C1[C][C][C][C][C]2[C@@]1([O])[C@@]21[C][C@]23[C]N2[C][C@@]32[C]([C]SOO[O])N12	DiffSBDD	5TBE	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔
23232	[C][C@]12[C]([N]C3=[C]N4[C@]5([C][C]5[O])[C@]45[C]4[C][C@@]435)[C]3[C][C@]31[C]2[O]	DiffSBDD	5TBE	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
23233	[C][C][C][C][C]1[C]2[C]3O[C]4C32[C@]23[C]1O[C][C@@]21[C][C@]431	DiffSBDD	5TBE	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
23234	[C]=[C][C][C][C]1O[C]1C(=[C])[C][C]([C][O])[C]=[C]	DiffSBDD	5TBE	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔
23235	[C][C]=C=[C]/C([C][C][C]1C(=O)[C][N]C1=O)=[C]\[C]([C])[O]	DiffSBDD	5TBE	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔

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