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
30976	OC(O)CCC12CC13CC23	GraphBP	5CAU	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30977	C=CC1C(C)C12C1C(F)C3(C)C(C4C(N=C)C5NC(N=C)C54NS(C)(OO)C(C=C)NCC(CC4CC4COC)C4OC4C)C132	GraphBP	5CAU	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30978	CCC1CCC2CC(CC(C)C)C3C4CC45CC4CCC(C)C(CC12)C4C35	GraphBP	5CAU	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30979	C=C1C=CCC[C@@H]2[C@@H](C=C[C@@H]3[C@@H]4C(O)(O)[C@]43C[C@]34[C@@H]5[C@H]3[C@@H]54)[C@H]12	GraphBP	5CAU	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30980	CC(C)CC1CC1CC1C(CCCO)C2C3CNC1N(C)C32	GraphBP	5CAU	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30981	CCCC(=N)CCC1C2CC1C13C4(CCCC(C)SC)C15C1(C6C7N=CC8(NC8O)C(C76)C(C)(C)C6CC2C(NF)C(C)C61)C435	GraphBP	5CAU	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30982	C=CCCCC(CC=[Se])CC(CC1CC=CC2C3C(C(=C)[Se]C)CCC1C23)C(C)CC1C2C1C13C2C12C1(O)C(CN4CC4C)C132	GraphBP	5CAU	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30983	CC1C=C=C/C=C\CC1C1CC=CCCC1	GraphBP	5KAX	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30984	[O]C1(O)[N]C1CCC1(C=O)CCC1	GraphBP	5KAX	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30985	CCC1CC(C(=N)C2CC2(CN2CC(C)CN2C(C)CC)NCN)C1	GraphBP	5KAX	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30986	C=CCC[C@@H](C)[C@]1(C)C[Se][C@H]2[C@H]([C@H]1C)[C@@H]2[C@]1(C=CCNC)[C@]23[C@]4(CO[C@H]4[C@]21[C@H](F)CCC(=P)CCCC)[C@@]31[C@H](CC)[C@@H]2C[C@@]21C	GraphBP	5KAX	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30987	CCOC12C(C)C13C2C3(Cl)CC(F)CCC(CC)C12CCN3CC(CCCN)C3C(N1)C2CCCC(C(CC)OC)C(N)(F)Cl	GraphBP	5KAX	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30988	CCC(C)C(C)C1C2CC21C(CC)OO	GraphBP	5KAX	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
30989	CCC1(O)CCC(C(=O)C2OC34CC3C4C3(CC45C(C)C4OCC4C5C45C4(C)C=CCC5(C(C)O)C5CCC54)CCC2C3)C1	GraphBP	5KAX	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
30990	C=C(CCC(OCCCCC)C1CC2(OC2CC(C)(O)CCNC)C1CC1CC1C1(C)C2C(C(C)CC)C21)C1(C(C)CC)CC1	GraphBP	5KAX	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔

30976 to 30990 of 73725 items. Total 4915 pages.