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
44866	Nc1cc2cc3c4c(c2cc1O)CN=C1CC2CCC(O)CN5C(=O)C6C(=C25)C1=C4C1c2c(cc(O)cc2-3)N=CN61	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44867	N=C1N=C2CC(CC3=c4/c(c(=O)c5c6c7c(c8cc9ccccc9cc8c(c47)C3)N=C6N=CC5)=N\2)c2ccccc21	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44868	O=C1C2C(=C3CCC(O)CN13)C1=CCc3ccc4c5cncc5cc5cc6c7cc(O)cc8ncn2c(c1c6c3c54)c87	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44869	O=C(O)CN1CC2OC(=O)C3=Nc4cc(O)c5c6c(c7ccc8ccc1c1c8c7c(c46)N3C12)-c1cc(C(=O)O)ccc1O5	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44870	CC1CC(N)=C2C(=O)C3=CCc4nc5cc(O)c6[nH]nc7c8c(oc9cc%10c%11c%12c9c7c6c5c%12n4C3C%11=C2C1C%10)CC=C8	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44871	CC1N=C2C3=C4C5=C(C=NC6=Nc7c(c2cc2ccccc72)C65)Cc2ccc5cncc(c5c24)N31	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44872	CC1CC2=C3Cc4c5c6c(cc(O)cc6c6cc7cc(O)c(O)cc7cc46)N=CN5C3C(=O)N2CC1O	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44873	O=C1C(O)=C2CC(CC3=C4c5c6c(c7cc8ccc(O)cc8cc7c5C3)N=C3N=CCC(=C36)C(=O)C4N2)c2ccccc21	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44874	O=C1Nc2c(NO)cc3cc4ccc5cccc6cc7c8cc(O)cc9ncn%10c(c98)c(c3c2C1%10)c7c4c56	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✖	✔	✖	✔	✔	✔	✔	✔	✔	✔
44875	Nc1cc2cc3c4c(c2cc1O)CNC1CC2NCC(=O)CN5C(=O)C6C(=C25)C1C4C1c2c(cc(O)cc2-3)N=CN61	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44876	CNC1COCC(c2c3n4c5c6c(c(O)cc25)NC2=C(C=C5C=CC=CC52)c2[nH]c5nccc(c5c2-6)C4OCCC3=O)C1	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✖	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
44877	O=C1C2=CCc3nc4cc(O)c5[nH]nc6c7c(oc8cc9c%10c%11c8c6c5c4c%11n3C2C%10=C2C1=C(O)C(O)CC2C9)CC=C7	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44878	CC(C)CCN1C(=O)C2C3=C1CCC1=C3c3c4c5c(cc(O)cc5c5cc6ccccc6c(c35)CC1)N=CN42	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✖	✔	✔	✔	✖	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔
44879	CC1(O)C=CC=C2C3=C4c5c(ccc6c5C(=C(c5ccccc5)NN6)C3)N=C(N)N4CC21CO	Pocket2Mol	1PHK	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔
44880	O=C1CCC2=C3CC4c5cc6c(O)cc(O)cc6cc5-c5cc(O)cc6c5C4N(C=N6)C3C(=O)N2C1	Pocket2Mol	1PHK	✖	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✔	✖	✔	✔	✔	✔	✔	✔	✔

44866 to 44880 of 73725 items. Total 4915 pages.