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
30751	C=CCCCC1C(C)C1CC1CNC1[Si]1(F)CC(C=C)C1=C	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30752	CC1C2CCC3OC3C3([O])CC4OC1[SH]23CCC1(/C=C/C(F)C4C=N)CC2C3C2(F)C(C)(CS)C32CC2CCC1C	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30753	C=CC1(C)CC2CC34CC5(CCC21)C(CCC1CC13)C1(C)C5C41C	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30754	CC1CC2CN(C)CC12O	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30755	C=C(CCCC12NC13CC23)C(C)O	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30756	CCCC(O)CC(C)C1OC2CC2C(C2(CN3CCN3)OOOP2C)O1	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30757	CCOC(CCC(C)F)C(F)CC1C(NC2C(C)C3C(N)C(C)OOC(CC)CCCCCC(C)C23)C23CC2CC2C3C12C	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30758	CC1(C)CC1CC1C2CC21	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30759	CC(CCl)C(O)C1CC1C1CCC(C2CC2C)C1CN1CC1CCCO	GraphBP	5LYR	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30760	C=CC=C[C@@H]1C[C@@H]2[C@H]1[C@@H]2[C@@H](C=O)C[C@]1(C[C@@H]2[C@H]3O[C@@H]([C@@H]4C[C@H]4[C@H]4N[C@H]5NNC[C@H]54)[C@H]3[C@H]3O[C@@]3(C(C)C)[C@@H](C)[C@H]3C[C@@]23C)[C@H]2C[C@H]21	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30761	C=CCC1C=CC23CC24C2C(CC(CC)CC5C6/C=C\C7C8CCCC9CCC9%10C(CCCC65C(CC)CS)C78%10)CC2C4C3C1	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
30762	CCCCC1C2C1C2(C)C	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30763	CC12CC1CC1CC1C(S)(CC1CCCCC3CC31)CC1CC1(Cl)N2	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30764	NC1CC1C1CC1C1CCC2C3C(C1)C23CCCO	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30765	CCC([NH])([N]F)N1NC2C1NC1C(OC)C1(OO)N2O	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔

30751 to 30765 of 73725 items. Total 4915 pages.