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
31126	C=CCCCC1C(CC)CC2C(C3C(CC(CO)COC=N)C3C(C)C(CN)OOC3(C)CC3C)C12C	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31127	NC1(C2CC2)CC1CC1C2C1C2C1C2CC21	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31128	CCC1CCCCCC23CC2CCC2C4C5(CC16CC=C(CC1CCC=C1C(C)CC=O)C51CCC61)C243	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31129	C=CC(C)CCCCCC(O)C1C=CCC2C3CN(CC4=CC(C(CC)CCCC(N)=O)CCC4)CC123	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31130	C=C(C)CC12CC1C2(C)O	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31131	C=C(C)[C@H]1[C@H]2[C@]13[C@H]1[C@@]4(CCC[C@@H](CC[Se]CC[C@@H](CCCC5CN(C)[C@H]5C=C[C@H]5/C=C\C=C/CCC5)CCC5CC5)[C@@H](C)C4)[C@]213	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31132	CC(CCCC1CC1C(F)C(O)F)CC1CC1C1CC12C13CC1C1(C)C(C=O)C123	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31133	N[C@H]1[C@H]2[C@H](CC=C[C@H]3[C@H]4[C@@H]([C@H]5CN5)[C@]34O)[C@@H]12	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31134	CCCCCC(C)C12C3CC=CC4C1(C)C432	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31135	CC1NC(C)C2C3C4CC4(C)CC4CC45C4C(C3C3(C)C(OCC6C(N)OCC7CC76C6ONCC6CC6C([O])[N]C16)C23)C45	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31136	CC1CNCC1C(C1CC2(C34CC3(C3CC(C5CC6(O)C5C5(C)C(O)S65C)C=CC3CCC#[SH2])C4)CC12)C1C2CC21	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31137	FC12N3C(CCC4C5CC45)C31C21CCCC2CC21	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31138	C=C1C(CC)C2C(CC3CC3)C2(CCC(CNC2OC23CCC3)[Mg]C(C)C)C2C(C)C12	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31139	OC1C2NCC(CCC3CCCCCCC3)CCC23C(C2CCC2)C13	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31140	CC=CCCC[C@@H](C)CCCCCCCC=CCC[C@@H]1C=CCCCC1	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔

31126 to 31140 of 73725 items. Total 4915 pages.