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
30856	NC1CCCCCC2C3C(O)C123	GraphBP	5N0F	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30857	CCCCCCC12CC1(O)C(CCCC(OCC(C)O)C(C)C13CC14CC43)C(CC)CCC(C1CCC(C)(C)C1)C1C(N)C12	GraphBP	5N0F	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
30858	CCCC1CC1C1CC1C1(C(ON)C2CC2)CC1C1CCC1C1(NF)CC1	GraphBP	5N0F	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30859	CC=C[C@@]1(CCCF)[C@@H]2[C@@H]3CCO[C@@H](C)[C@@]34CC[C@H]4NC[C@]21C[C@@]12[C@@H](O)[C@@H]3[C@@]45C[C@@]34C[C@]13[C@H]5O[C@@H](N(C)CCCON)[C@H]23	GraphBP	5N0F	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30860	C[C@@H]1C[C@H]2CCN(I)[C@H](C)CCC[C@H]([C@H](CCC=CCN)C[C@H]3COO3)C[C@H]2C1	GraphBP	5N0F	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30861	CC1CCC1C(O)CC1(C)C2CC21	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30862	NC1C(O)C1c1ccccc1	GraphBP	5JSG	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
30863	CCC1(C2CC(C3NCC34C3CC34)C2[Mg]C)CC1O	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30864	C=C1CC(CC(C)(C)CCCC)C23CC(C1=C)C2C1CCOC1(CCC12CCC4CC(C1)C42CC)N1C(C([NH])[N]C2CC2N)C13	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30865	O=C(O)c1ccc2c(c1)C2	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
30866	CNCCCC1CC1OC1C2C3C24C1C1N4CC2(CC4C5(NC345)S2)N(C2CC2)C23C4CC42C(C)NC3(C)C12C1(C)C3(C)CC312	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30867	CCC(F)CC1(F)CC23OC2C13F	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30868	CCCOCC1CC(C(CN)C2(CC3C4(C)C(CC)C5(CCC)CC(CC6CC7(CC7)C6C)C34C5)CC2CC(CC)CC)C1	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30869	CCC(C)CC1CCC/C=C2/C3CCC(CC)C(O)CC(C(C=[Mg])CC)O/C=C/CCOC(N)CC(C4CC1C(C)CC4C)C23	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30870	OCC1CCC2OCC3(CC23)C1O	GraphBP	5JSG	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔

30856 to 30870 of 73725 items. Total 4915 pages.