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
44941 Oc1ccc2c3c4c5c(cccc5c2c1O)N=CN4C1CC(O)C(O)CC1C3 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44942 O=C1Cc2c(CO)c(F)c3c4c2C1N1C=Nc2cc(O)cc5c2c1c-4c1c2c4c(cc(O)cc4cc15)CCN2C3 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44943 Nc1nc2c(-c3ccccc3OO)nc3c4c(c(=O)c5c6c(c1-c1ccc(=O)[nH]c1C6N=C5)c24)=CC3 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44944 CC1C(=O)NCCC1Nc1nc2ncc3c4ccnc5c4c4c6c7c(cc1c6n23)CC=C1C7=C(Nc2ccccc21)C4N=5 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44945 CC1=CC2Cc3cc4oc5c(c6noc7c(O)cc8nc9n%10c%11c(c3C3=C2C(=C1O)C(O)C(=CC9)C3%10)c4c6c7c8%11)C=CC5 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44946 O=C(O)CC1Cc2ccc3ccc4noc5c(O)cc6ncn1c1c2c3c4c5c61 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44947 O=C1Cc2c(CO)c(F)c3c4c2C1N1C=Nc2cc(O)cc5c2c1c-4c1c2c4c(cccc4cc15)CCN2C3 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44948 O=C(O)c1ccc2c3c1NC(=O)C3N1C=Nc3cc(O)cc4c3C1C2c1cc2ccccc2cc1-4 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44949 Nc1cc2cc3c4c(c2cc1O)CNC1=CC2CC(O)CN5C(=O)C6C(=C25)C1C4C1c2c(cc(O)cc2-3)N=CN61 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44950 O=C1CCC2=C3CC4c5cc6ccccc6cc5-c5cc(O)cc6c5C4N(C=N6)C3C(=O)N2C1 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44951 COc1ccc(Nc2nc3ncc4c(=CO)c5c6c7c8c(cc2c7n34)CC[C@H]2C8=C(Nc3cccc(O)c32)C6N=C5)cc1 Pocket2Mol 1PHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44952 Cc1[nH]c2c3c1CC1Cc4ccc5c6c4-c4c1c-3c1c(c(O)cc3c1c4N(C=N3)C6C(=O)N=C5)N=C2 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44953 Nc1cc2cc3c4c5c6c7c(cc(O)cc73)N=CN6C3C(=O)N6CC(O)COCC7CC(NCc4c2cc1O)C5C3=C76 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44954 NC1C=C2CC(CC3=C4c5c6c(c7cc8c(cc7c5C3)C=CC8=O)N=C3N=CCC(=C36)C(=O)C4N2)c2ccccc21 Pocket2Mol 1PHK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
44955 O=C(O)c1cc(O)c(O)cc1O Pocket2Mol 5N24 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

44941 to 44955 of 73725 items. Total 4915 pages.