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
44926 NCc1ccc2c3c1C(O)CC(O)C3N1C=Nc3cc(O)c4c5c6c(c-2c1c35)CC=CC6=CN4 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44927 C1=CC2C(=Nc3ccccc32)N=C1 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44928 O=C(O)CCC1=NC2OCC3=Nc4cc(O)c5c6c7c8c9c(c46)N3C2c2c1ccc(c2-9)CC8C(=O)c1c[nH]c(c1-7)CN5 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44929 O=C1C(O)c2ccc3c4c2C1N1C=Nc2cc(O)cc5c2c1c-4c1c(c2ccc(O)cc2cc15)N1CC31 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44930 O=C1C=C2C(CC3c4cccc5cnc6ccc7c(c6c45)C3N2C=N7)CN2CCC(O)C(O)C12 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44931 N=C1N=C2CC(CC3=C4c5c6c(c7cc8cnccc8cc7c5C3)N=C3N=CCC(=C36)C(=O)C4N2)c2cc(O)ccc21 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44932 Oc1cc2nc3n4c5c6c7c(cc8[nH]c9c(c%10noc1c(c%10c86)c25)C=CC9)CC1C=CC=C2C1=C7C4C(=CC3)C2O Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44933 CN1CC2=C3Cc4c5c6c(cc(O)cc6c6cc7ccccc7cc46)N=CN5C3C(=O)N2CC1=O Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44934 Nc1ccc2c3c4c5c6c7c(cc(O)cc7c4cc2c1)N=CN6C1C(=O)N2CC(=O)NCCC4C=C(NC3)C5C1=C42 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44935 CC1C(O)CCCC2=C3c4cccc5c6ccccc6cc6c7cc(O)cc8ncn(c(c4c56)c87)C3C(=O)N21 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44936 Nc1cc2cc3c4c5c6c7c(cc(O)cc73)N=CN6C3C(=O)N6CC(=O)CNC7CC(NCc4c2cc1O)C5C3=C76 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44937 Cc1cc(N)c2cc3c4c5c6c(cc(O)cc6c3c(O)c2c1)N=CN5C1CC2C(O)C(O)C(O)CN2C(C)C1C4 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44938 NC1=C2C(=O)C3=CCc4nc5cc(O)c6[nH]nc7c8c(oc9cc%10c%11c%12c9c7c6c5c%12n4C3C%11=C2C(CC1=O)C%10)CC=C8 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44939 Cc1cc2c(N)nc3c4c2c(n1)C1=C(N=C=C1)C1=Cc2ccccc2C(=C3)C14 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44940 Nc1cc2cc3c4c(c2cc1O)CNC1CC2COC(CO)CN5C(=O)C6C(=C25)C1C4C1c2c(cc(O)cc2-3)N=CN61 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

44926 to 44940 of 73725 items. Total 4915 pages.