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
31081	CC1(C2CC=CCC2)C2CC23OC31O	GraphBP	6DPT	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31082	CC1OCCCCC1CC1CC1	GraphBP	6DPT	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31083	C=CC(CCC)CC1C2(C)C3C(C(C(CC4CN4CC(C)F)OCC(C)N)C4CC(C)CC4C)C(C)(I)C132	GraphBP	6DPT	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31084	CCC1OC(C)(C)C2C3CC4CCC(C(C)C)C4CC2C13	GraphBP	6DPT	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31085	C=C[C@]1(C)C(=C)CC[C@]2(C)[C@@H](C[C@@H](CCCC)C[C@@H]3[C@H](C[C@H](CNN=C(CC)[C@H]4CC4(O)O)C[C@@H]4C[C@@H]4CF)[C@@H]31)[C@H]1[C@@H]2[C@]1(C)N	GraphBP	6DPT	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31086	C=CCC(C)CNCN1CC(CCCCCC2CCC3C4CC=CC2C43)C2CC21	GraphBP	6DPT	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31087	C=C(CC1CCC(CN=O)N1)C1CCC2CC3CC4C56NC(C(=C)C(=O)C7C(=C)C7I)C78NC7(N8)C1C2C3C1C(O)(O)C12C5C462	GraphBP	6DPT	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31088	C=CC1C2CC3(COC(Cl)C45NC4(NN=C)CC(O)NC4CC45)C1C23C=O	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31089	OC1(O)N2C3C=CCCC321	GraphBP	4XLI	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
31090	CC12CC3CCCC/C=C/C4C(O)OC(O)C5(CC6C(O)N65)C4CC4C1C342	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31091	CCC1(C(C)C2(Cl)C3CC4NC(OCC(C)C)C(CC4O)C32)CCCC1	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31092	CCCCC(C)C1OC2C34CC(O)(C5C6C7C8C(C9OOC%10%11C(C%10%12C%10C(CC)C%10(C)CNC5(C)N%11%12)C5%10C9C59C(Cl)C%109C)C876)C3C124	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31093	NC1CC=CCC12CC2CC1(O)CNC2CC21	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31094	C[C@H](CC=CCC1CC1)[C@@H]1[C@H]2C[C@]21CCCOC[C@H]1[C@H]2C[C@]12[C@@H](O)[C@H]1[C@H]2C[C@H]21	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31095	O=CCC(O)C1CC1C1CCC=CCC1	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔

31081 to 31095 of 73725 items. Total 4915 pages.