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
47311	CC1=C(C2=CCC(c3c4c(cc5ccc6c(c35)=CC=C=6)CC3C(=C3CC(F)(F)F)C4)=C2)OC(=O)CC1=O	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47312	CCCC1(C)C=C2NC(c3ccccc3O)C(C3=Cc4c(ccc5c(=O)c(O)c(C)oc45)C3)=C2CC1	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47313	CCCCc1ccc2c(C3=CNC4=C(CC=CC5=C4OC(C)CC5=O)C3)c(-c3ccccc3O)ccc2c1	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47314	Cc1cocc1C1=NCC(Cc2cccc(C(F)(F)F)c2)=C1C1=Cc2c(cc(O)c3c2OCCC3O)C1	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47315	CC1(O)COC2=C(C=CCC3=C2NN=C(c2c(-c4ccccc4)ccc4cc(Cl)c(F)cc24)C3)C1O	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47316	CCCc1ccc2c(c1C1CC3=C(C1)C1=C(CCC3)C(=O)CC(=O)O1)CC(Oc1ccccc1)CO2	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47317	OC1=C(O)C2=C(OC1)C1=C(CC=C2)CC(c2c(-c3ccccc3)ccc3cc(OC(F)(F)F)ccc23)=C1	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47318	CCCCc1ccc2c(C3=CC4=C(CC=CC5=C4OC(C)CC5O)C3)c(C3=CC=C=C3)ccc2c1	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47319	Oc1cc2c(C3=[SH]C4=C(CC=CC5=C4OCCC5O)C3)c(-c3ccccc3)ncc2cc1OC(F)(F)F	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47320	CCC=CCc1cc2c3c(c1)=C[C@@H]1CC(C4=C(C)C(=O)CC(C)(C)O4)=CCC1C=3[C@H](c1ccccc1O)N2	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
47321	CCCCc1ccc2c(C3=CC4=C(CC=CC5=C4OC(C)C(C)C5O)C3)c(C3=CC=C=C3)ccc2c1	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47322	CCCCNc1ccc2cc3c(cc2c1)Oc1cc(-c2cccs2)cc2cc4ccccc4c-3c12	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
47323	CCCCCc1cc2c3c(c1)=CC1CC(C4=C(C)C(=O)C(F)(F)CO4)=CCC1C=3C(c1ccccc1O)N2	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
47324	CC1=C(C)Oc2c(ccc3c2C=C(C2=C4CC5CC(O)C(C)(C)CC5C=C4NC2c2ccccc2)C3)O1	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
47325	Cc1cc2c(C3CC4=C(C3)C3=C(C(O)=CC4)C(O)CC(C)O3)c3ccc(Oc4ccccc4)cc3cc2o1	Pocket2Mol	4JA8	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔

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