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
44881 COc1ccccc1-c1nc2c3c(c(=O)c4c5c6c(c(N)nc1c63)-c1ccc(=O)[nH]c1C5N=C4)=CC2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44882 CC12CCC(O)C3=C1N1C(=Nc4ccc(O)c5c6c(c(c1c45)C2=O)OC1=CCC(=O)C1C6)C=C3 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44883 NC1=C2C(=O)C3=CCc4nc5cc(O)c6[nH]nc7c8c(oc9cc%10c%11c%12c9c7c6c5c%12n4C3C%11=C2C(=CC1O)C%10)CC=C8 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44884 O=C1C2C(=C3CC(O)C(O)CN13)CC1c3cc4ccccc4cc3-c3cc(O)cc4c3C1N2C=N4 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44885 COc1ccc(CO)cc1-c1nc2c3c(c(=O)c4c5c6c(c(N)nc1c63)-c1ncc(=O)[nH]c1C5N=C4)=CC2 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44886 Cc1cc2cc3c4cc(O)cc5ncn6c(c7c3c3c(ccc(c1=O)c23)CC=C7C1=C2CCC(C)(O)CN2C(=O)C16)c54 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44887 O=C1C2=C3C(=Nc4c3c3c(c5cc6ccccc6cc45)CC4=C3C1/N=C1/CCc3ccccc3C(C4)C1)N=CC2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44888 NC(=O)C1Cc2cc3c4c5c2N(C1)C(=O)C5N1C=Nc2cc(O)cc5c2c1c-4c1c(c2ccccc2cc15)CC3 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44889 Oc1cc2c3c4c(c5cc6ccccc6c(O)c5c3c1)C1=CC=CC3C1C(CC1C(O)C(O)C(O)CN31)N4C=N2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44890 Nc1cc2cc3c4c(c2cc1O)CCN1CC2CCC(O)CN5C(=O)C6C(=C25)C1=C4C1c2c(cc(O)cc2-3)N=CN61 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44891 O=C(O)C1=C2CC3Cc4ccc5c6c4-c4c3c3c7c(c(O)cc8c7c4N(C=N8)C6C(=O)N=C5)N=CC(=C23)C1 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44892 O=C1C2=CC(O)c3nc4cc(O)c5onc6c7c(oc8cc9c%10c%11c8c6c5c4c%11n3C2C%10=C2C1=C(O)C=CC2C9)CC=C7 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44893 O=C1C=Cc2cc3c4c5c6c(c3cc21)N=C1N=CCC(=C16)C(=O)C1NC2=CC(O)c3ccccc3C(C2)CC(=C51)C4 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44894 O=C1C2=C3C(=Nc4c3c3c(c5cc6cc(O)ccc6cc45)CC4=C3C1NC1=C(O)Cc3ccccc3C(C4)C1)N=CC2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44895 O=C1C=Cc2cc3c4c5c6c(c3cc21)N=C1N=CCC(=C16)C(=O)C1NC2=C(O)Cc3ccccc3C(CC(=C51)C4)C2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

44881 to 44895 of 73725 items. Total 4915 pages.