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
30826	CCC(C)CCCCCC(O)P(O)NOO	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30827	C1CC2CC2CC2C(C3CC3)CC3CC3C3CC3C3CC3C3C(C1)C23	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30828	OCC1CC1CCC1CC1	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30829	C=C(C=C[C@@H]1C[C@H]1CCC=O)C[C@H]1OO[C@@H]2[N][C@]21[O]	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30830	CCC(C)CCCCCC1/C=C\C=C/CCC1	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30831	C=CCN1CC2(N(F)C3CN3NC(C3NC4(CC)CC34)C(ON(F)N=C)C(C)C(F)CC)C3OC4NCC4C1N32	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30832	C=CC12C3C4CC3C1C21C(CC)OCC41	GraphBP	8DMA	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
30833	NCC1CC2CCCCC3C4C(CCC/C=C\C4C(O)C2)CC2CCC4C(C1)C4C23	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
30834	OC1CC2C3C2(O)C32OC2C1	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔
30835	CC12CC1CC(CC1CC(CC3C(CCC4C5NC45)C4C5C3C45)(CC3C4C3C43CC3)C1)O2	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30836	C[SH](OC1CC1OO)C1NC2CC21	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
30837	C1=CC23CC4C5C(CC26CC36CC1)C45	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30838	CC(=N)CCC1=COC2C(C1)N2C(c1ccc(N)cc1)N1C2CC(C)(CF)C21	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30839	O=C(O)C(O)C(O)c1ccccc1	GraphBP	8DMA	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
30840	CCC1CCC2CC2CC(C([Mg]C)C2CN3C4CCC5(CC(C4)C(O)C4C(CC4(C)C4CC4C)[SH]5CC)C(O)C23)C(C)N1C	GraphBP	8DMA	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔

30826 to 30840 of 73725 items. Total 4915 pages.