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
31171	C(CCC1C2CC12)CCC1CC2C3CC45C6CC12C3C4C65	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31172	CCCCC1C2C(C3CCC45C(C3)C4C3C4N(C)C345)N3C4C5CC(C)C(CCC)C(CO)CC(O)C(O)(C5)NC(NO)C4(C)C123	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31173	[O]C1[N]C23CC2(O)C(=O)OCN13	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31174	CC=C(C)C[C@@H]1[C@@H](C)C[C@@H]1CC[C@@H]1C[C@H]2C[C@H](CN[C@@]34[Mg][C@]3(C1)C[C@]41[C@H](C)CN1C[C@@H]1CC[C@]34C[C@@H]3[C@H]4C1)[C@@H](CC)CCC2=O	GraphBP	4XLI	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31175	CC(COCl)C1N2C13OC23C12OC13CC3OC1(CCC1)C2Cl	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31176	CC(CC1C(F)C1(C)O)C1CC1	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31177	CCC1C2N3C(N)C(C4(C)CC4)NCC123	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31178	C=CCC(CCC(C)CC)C(CC12CC(C)CC3(O)C1C32)C(C)C	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31179	CC1CC1C1CC1CC1CNC2CCN2C1	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31180	CCCCCCCSCC(C)CC	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31181	NCC1CC1NC1CC12CCC2	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31182	CC1CC23CC2OC2CC2(C)C2CC4(C(CC5CC56CC5(C(C)C7CC75CCCNN)C5(CC7CC(F)O7)CC5O6)C24)C3O1	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31183	CNC(C)C1CCCCC(C)C2CC2C2(C1)C1C2C12C1CC3C(C4NC4(O)O)C3C12	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31184	C=CC1CC(NNCC2(C)CC2C(=C)CCNC)(C(CCCC)NC(=O)O[SeH])CC1=C	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31185	c1ccc(CC2C3OC4C5CCCCOC54C23)cc1	GraphBP	5W1E	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔

31171 to 31185 of 73725 items. Total 4915 pages.