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
31021	C1=CC23C4C5C6CCC7C8C7C8C(CC1C65)C1C5C6(CCC7C2C743)CC156	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31022	C1CC1C1CC(C2CC3CC45CC4C(CO5)C32)C1	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31023	C=CC(C)(CCC(=C)C)CC1(N)CC12CCCC(CC)C(N)(C1CCC3(CCN(C4CC4N)C1)CC31C3C4C5C3(C)CC451)N2	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✖	✖	✖	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31024	NCCCCCNCC1OC1O	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31025	OC1(O)C[C@H]1CC=CC[C@@H]1[C@@H]2N[C@@H]21	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31026	O=CN1CC(CC2OC2O)N1	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31027	CC(Cl)OCCC1CCC1	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31028	CC1C(C2CC(O)N2)C1C1C2CCCC34C(CCC2CC2CC2C(CC2CC2CN)C2CC2)CC3C4C(O)C1C1C2C(C)C21	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31029	C=CCCC1C=CC2C1CC2C1C2(OC3CCCC(CCS)C3)CC3OC312	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31030	C[C@@H]([SiH3])C=CCC[C@H]1CC=CCC1	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31031	C=C1C(OC)CC(C)C(OC)C1C	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31032	CCC1CCCC2N3CN4C(N=C3N12)C4NCC12CCC=CC1C2	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31033	CCC(CCC1CC2CCC2C(C(O)O)C1)CC(C)N	GraphBP	5L9G	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔
31034	CC(CCCC1C2C3NC132)C1C(O)C1(C)O	GraphBP	6GZD	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✖	✔	✔	✔
31035	C1N=C(N2CCN2)ON1	GraphBP	6GZD	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✔

31021 to 31035 of 73725 items. Total 4915 pages.