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
30781	CC(CCO)C1CC(CC23CC24CCC=CC43)C1(O)O	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
30782	C=CCC(F)(CC)OCC(CCC(N)CCC(C)(C)C1(C=C)C2N(CCC)C21COOC)CC[Si](=C)NC(C)CCC(C)CC	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
30783	C=C1C2CCC3CC3(C)CCC3(C)C45CC6C7C1C7C(N2)C(CC1CC1C)C1C(C)C1C4C635	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30784	OP(O)P(O)O	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30785	CCCCC=C1CCCCCC[C@@H]1C[C@H]1[C@@H](CCC[C@@H](CO)CCCO)CC[C@@H]1CC1CC1	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30786	C=CC1CC(C)C2CC3C2C32C(C1)C1CCC1CCC(=C)CCCCCC1C34C5CC(C)C5C5=CC(C5C)C5C6CC65C3C124	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30787	FC12CC1/C=C\CC1C3C(CCC4CC42)C13	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30788	C#CC(CC1=CCC(C2CCC2)C1)C(C)CC(F)CC(F)CC[SiH2]C(CN1C(O)C1(O)C12C3CC31C21CC1C)C(F)CC=O	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30789	CCC(CCC1CCO1)COCC12CC1O2	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30790	C1CCC23C(CCC2C3C2CC23CSCCCS3)NC1	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30791	CC=CC=C[C@]1(C)C(C)[C@@H]1C[C@H](C)CC1=C2[C@@H](C1)[C@@H]1[C@H]3[C@H]4[C@@H]([C@@H](CC[C@H]5O[C@H]5[C@@H]5[C@H](C(C)C)C[C@@H]51)[C@]21CC[C@H]1CSS)[C@@]34C	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✖	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30792	[O]C12NN(C3N4C5CC534)C1O[SH]2	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30793	CCC1CC2OC3(CC)CC3NC2N1	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30794	CC12CC1C2(CC(N(CC1CC(O)NO1)C1CC1)C12OC1C1CC(C34CC3C4CCl)C12)C1CCO1	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30795	C=CCC12C3CCCC(I)CC(O)OC4C5C(C(CI)CC6(CCC1C32)OC6CC)C45	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔

30781 to 30795 of 73725 items. Total 4915 pages.