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
44911 CN=C1Cc2c3ccc(N)cc3cc3c2c2c4c5c(cc(O)cc53)N=CN4[C@@H]3C(=O)N4C[C@@H](O)NCC[C@@H]5C=C1[C@H]2C3=C54 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44912 OC1=CC2Cc3cc4oc5c(c6noc7c(O)cc8nc9n%10c%11c(c3C3=C2C(=C1O)CC(=CC9O)C3%10)c4c6c7c8%11)C=CC5 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44913 Nc1cc2cc3c4c(c2cc1O)CNC1=CC2CCC(O)CN5C(=O)C6C(=C25)C1C4C1c2c(cc(O)cc2-3)N=CN61 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44914 Nc1cc2cc3c4c5c6c7c(cc(O)cc73)N=CN6C3C(=O)N6CC(O)CCC7C=C(NCc4c2cc1O)C5C3=C76 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44915 O=C1Nc2ccc(O)cc2C2CC3=C4c5c6c(c7cc8ccccc8cc7c5C3)N=C3N=CCC(=C36)C(=O)C4CC1C2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44916 O=C1C2C3=C(CCC4=C3c3c5c6c(cc(O)cc6c6cc7ccccc7c(c36)CN4)N=CN52)N1CCC(O)CO Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44917 Cc1cc(O)c2cc3c4c5c6c(cc(O)cc6c3c(O)c2c1)N=CN5C1CC2C(O)C(O)C(O)CN2C2C=CC=C4C12 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44918 O=C(O)c1ccc2c(c1)-c1c3ccc4ccc5c6c4c3c3c4c(cc(O)c(c14)O2)N=C1C(O)OC(CN5CC(O)O)C6N13 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44919 Nc1cc2cc3c4c5c6c7c(cc(O)cc73)N=CN6C3C(=O)N6CCCOCC7CC(NCc4c2cc1O)C5C3=C76 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44920 Nc1cc2cc3c4c5c6c7c(cc(O)cc73)N=CN6C3C(=O)N6CCNCC7C=C(N=Cc4c2cc1O)C5C3=C76 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44921 O=C1C2=C3C(=Nc4c3c3c(c5cc6ccccc6cc45)CC4=C3C1CC1CC(C4)c3cc(O)ccc3C(O)C1O)N=CC2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44922 COC1=C=C2Cc3cc4oc5c(c6n[nH]c7c(O)cc8nc9n%10c%11c(c3C3=C2C(=C1)C(=O)C(=CC9)C3%10)c4c6c7c8%11)C=CC5 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44923 CC1=Nc2cc(O)c3ncc(O)c4c3c2C2=C(C4)CC(C(C)O)CN12 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44924 O=C1NC2CC(CC3=C4c5c6c(c7cc8cnccc8cc7c5C3)N=C3N=CCC(=C36)C(=O)C4N2)c2cc(F)ccc21 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44925 Cc1nc2c3c4c(nc(N)c3n1)C=C1c3ccccc3C=C(c3[nH]ncc3-2)C14 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

44911 to 44925 of 73725 items. Total 4915 pages.