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
43981 CNC(=O)c1cnc2[nH]c(=O)c3ccc(-c4cnc5ccc(COC(=O)O)cc5n4)cc3n12 Pocket2Mol 4YHJ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43982 CNC(=O)c1cnc2[nH]c(=O)c3ccc(-c4cnc5ccn(CC(=O)O)c(=O)c5n4)cc3n12 Pocket2Mol 4YHJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43983 O=C(O)CCc1ccc2cc3c(nc2c1)-c1ccc2c(=O)[nH]c4ncc5n4c2c1C1C3=CCN1C5=O Pocket2Mol 4YHJ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43984 O=C1c2cnc3ncc4nc(O)c5c(c4n23)C2N1CCN2c1nc2ccc(CC(F)(F)F)cc2nc1-5 Pocket2Mol 4YHJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43985 CN1C(=O)c2cnc3ncc4nc(O)c5c(c4n23)C1Cc1nc2c(nc1-5)CC(=CC(=O)O)C=C2 Pocket2Mol 4YHJ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43986 CN1C(=O)c2cnc3ncc4ccc5c(c4n23)C1Cc1cc2ccc(CC(=O)O)cc2nc1-5 Pocket2Mol 4YHJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43987 O=C(O)Cn1ccc2nc3c(nc2c1=O)-c1ccc2c(=O)[nH]c4ncc5n4c2c1C1C3CCN1C5=O Pocket2Mol 4YHJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43988 O=C(O)Cn1ccc2nc3c(nc2c1=O)-c1ccc2c(=O)[nH]c4ncc5n4c2c1C1N(CCN31)C5=O Pocket2Mol 4YHJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43989 O=C(O)CCc1ccc2cc3c4c5c6c(ccc7c(=O)[nH]c8ncc(c(=O)n5CC4)n8c76)c3nc2c1 Pocket2Mol 4YHJ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43990 O=C(O)CCc1ccc2nc3c(nc2c1)-c1ccc2c(=O)[nH]c4ncc5n4c2c1C1C3CCN1C5=O Pocket2Mol 4YHJ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43991 CC(C(F)F)n1ccc2nc3c(nc2c1=O)-c1ccc2nnc4ncc5n4c2c1C1N(CCN31)C5=O Pocket2Mol 4YHJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43992 O=C1c2cnc3ncc4cc(O)c5c(c4n23)C2N1CCN2C1Cc2cc(O)c(CO)c(O)c2N=C51 Pocket2Mol 4YHJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43993 O=C1c2cnc3[nH]c(=O)c4ccc5c(c4n23)C2N1CCN2c1nc2ccn(CC(O)F)c(=O)c2nc1-5 Pocket2Mol 4YHJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43994 NC1N=CN=C1N1C=NC(=O)C1 Pocket2Mol 4YHJ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43995 O=C(O)C=C1C=CC2=C(C1)N=C1c3c(O)nc4cnc5ncc6n5c4c3[C@@H]3[C@H](CCN3C6=O)[C@H]1C2 Pocket2Mol 4YHJ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

43981 to 43995 of 73725 items. Total 4915 pages.