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
35251	O=C(O)C1CCCc2cnc(-c3ccccc3O)nc21	Pocket2Mol	3O96	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35252	COC1CC(C23CCC(=O)N(C2=O)C2=CCCC2CC/C=C2/CCN(C2)C(=O)C3)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
35253	Cn1cc2c(n1)C1=Cc3ccc4c5c3C(CNCC3=NNC(c6c-4ccc4nc7cc(O)cc(-c8ccccc8)c7nc64)C35)C1=CC2	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
35254	COC1CC(C23C=CC(=O)N(C2=O)C2=CC=CS4=CC=C(C=C24)NCC3)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35255	C=C1CC(Cc2cnc(C3N=C4N(C)C(O)C5=c6n(c7cccc8c9nn(C)nc9c3c(c87)n64)C=CC5)c(O)c2)Cc2cc(O)cc(O)c21	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
35256	COC1CC2(O)c3c(O)cc4c(c3Oc3cc5ccc6c7c5c(c32)N1C(=O)N7CC=N6)CN1C(=O)Nc2nccc3c2C1N4CCC3	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
35257	COC1CC(C23CCNC4=CC=C5C6C(O)=CC=C(N(C(=O)OC2)C3=O)C56C4)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35258	COC1CC(C23C=CC(=O)N(C2=O)c2ccccc2CC(=O)NCC3)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4	Pocket2Mol	3O96	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35259	COC1CC(C23CCNC(=O)Cc4ccccc4N(C(=O)CC2)C3=O)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4	Pocket2Mol	3O96	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35260	COC1CC2(O)c3c(O)cc4c(c3Oc3cc5ccc6c7c5c(c32)N1C(=O)N7CC=N6)CN1C(=O)c2cc(C)ccc2C1N4C	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
35261	COc1ccc2ccc(-c3ccc4c(c3C3CC(C)=NN3)N=C3C(=CCC=C3c3ccccc3)O4)cc2c1	Pocket2Mol	3O96	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35262	COC1CC(C23CCNc4ccc5c(c4)C(=CCC=C5)N(C(=O)NC2=O)C3=O)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35263	COC1=CC2=NC3=C(C)COCN3C(=O)N2C=C1	Pocket2Mol	3O96	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35264	COC1CC(C23CCNC4=CC(N)=Cc5c(O)ccc(c5C4)N(C(=O)OC2)C3=O)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CCN4	Pocket2Mol	3O96	✖	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
35265	COC1CC2c3cccc(CNC(=O)C4=CC[SH](C)C5=C4OC(C)C=C5)c3Oc3cc4ccc5c6c4c(c32)N1C(=O)N6CC=N5	Pocket2Mol	3O96	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔

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