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
59371 c1ccc(NC2CN2n2cc3nncc4c3c2NN(CC2CCCC2)C4)cc1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59372 CCNC(=O)C1=C2C=C3C4=C(NC(N)=NC4NC4NC34)N2c2ccccc2O1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59373 CC1OC1CCC1NC1C1OC1N1C=CC2=C3C1=CC=NC3NC(N)=C2 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59374 NC1=CC=C2C(=O)NCNC2N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59375 CC(O)=CC1=C2C=C3C4=C(NC(N)=N[C@@H]4N[C@@H]4N[C@H]34)N2c2ccccc2O1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59376 CC(O)COc1ccccc1N1C=CC2=C3[C](N=C(N)NC31)N=C1NC12 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59377 CC1C(=O)N(C(C)C)CC2C1=C(N)N=NN2N1CC1Nc1ccccc1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59378 c1ccc(NC2CN2NC2=NN(CC3CCCC3)Cc3cnncc32)cc1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59379 NC1=N[C]2N=C3NC3C3=CC4=C(CC5(O)CC5)Oc5ccccc5N4C(=C23)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59380 NC1=N[C]2N=C3NC3C3=C2C(N1)N(c1ccccc1)C(OC1CNN2CC12)=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59381 NC1=NC2NC3NC3C3=C2C(N1)N(c1ccccc1F)C=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59382 COc1ccc(N2C(=O)CC3C4NC4NC4N=C(N)NC2C43)cc1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59383 CC1Oc2ccccc2N2C1=CC1=C3C(N=C(N)NC32)NC2NC12 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59384 NC1=CC2=C3C4=C(C=NC3N1)OC1C(=O)C1N4C(C(CO)NC1CC1)=C2 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59385 NC1=NC2NC3NC3C3=C2C(N1)N(c1ccc(OC2CC2)cc1)C=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

59371 to 59385 of 73725 items. Total 4915 pages.