DrugGen

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

The moleculars that cannot be Kekuleized have been excluded.

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
44851 Cc1cc2cc3c4cc(O)cc5ncn6c(c7c3c3c(ccc(c1=O)c23)CC=C7C1=C2CCC(O)CN2C(=O)C16)c54 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44852 COC1CCC(C(=O)O)C2=C1c1nc3[nH]cc4c(=O)c5c6c7c(c(N)c(c1c7c34)C2)-c1ncc(=O)[nH]c1C6N=C5 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44853 Nc1cc2cc3c4c(c2cc1O)CCN1CC2CNCCN5C(=O)C6C(=C25)C1=C4C1c2c(cc(O)cc2-3)N=CN61 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44854 Nc1nccc2cc3c4c5c6c(c3cc12)N=C1N=CCC(=C16)C(=O)C1CC2CCc3cc(O)c(O)cc3C(CC(=C51)C4)C2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44855 Nc1nccc2cc3c4c5c6c(c3cc12)N=C1N=CCC(=C16)C(=O)C1CC2CC(CC(=C51)C4)c1cc(O)ccc1C=C2O Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44856 O=C1C2=C3C(=Nc4c3c3c(c5cc6ccccc6cc45)CC4=C3C1NC1CC(C4)c3ccccc3C=C1O)N=CC2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44857 O=C1CCC2=C3Cc4c5c6c(cc(O)cc6c6cc7cc(O)cc(O)c7cc46)N=CN5C3C(=O)N2C1 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44858 N=C1C(O)=C2CC(CC3=C4c5c6c(c7cc8cnccc8cc7c5C3)N=C3N=CCC(=C36)C(=O)C4N2)c2cc(O)ccc21 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44859 Nc1nccc2cc3c4c5c6c(c3cc12)N=C1N=CCC(=C16)C(=O)C1CC2C=C(O)c3ccc(O)cc3C(CC(=C51)C4)C2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44860 O=C1C2=C3C(=Nc4c3c3c(c5cc6ccccc6cc45)CC4=C3C1CC1CC(O)c3cc(O)c(O)cc3C(C4)C1)N=CC2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44861 Cc1cc2cc3c4cc(O)cc5ncn6c(c7c3c3c(ccc(c1=O)c23)CC=C7C1=C2CCC(C(=O)O)CN2C(=O)C16)c54 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44862 O=C1C2=C3C(=Nc4c3c3c(c5cc6ccncc6cc45)CC4=C3C1NC1CC3c5ccccc5CC1CC43)N=CC2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44863 CC1CC2CC3C(=O)C4=C5C(=Nc6c5c5c(c7cc8ccnc(N)c8cc67)CC(=C53)CC(C2)c2cc(O)ccc21)N=CC4 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44864 Cc1nc2c3c(n(C)c(=O)nc3n1)NC=N2 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44865 O=C1Cc2ccc(O)cc2C2CC3=C4c5c6c(c7cc8ccccc8cc7c5C3)N=C3N=CCC(=C36)C(=O)C4CC1C2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

44851 to 44865 of 73725 items. Total 4915 pages.