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
59431 CC(C)N1C(=O)C2CNNC3=NNN4[N]C(Nc5ccccc5)=NC1C4C32 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59432 NC1=Cc2cc(N(C3CC3)C3CC3O)nc3ccnc(c23)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59433 NC1=CC2=C3C(N=C(N)NC3N(c3ccc4c(c3)OC(CO)O4)C=C2)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59434 CC(C)CN1Cc2cnncc2C(NN2CC2Nc2ccccc2)=N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59435 CC(C)N1C(=O)C2CNCc3nn4c(c32)C1N=C(Nc1ccccc1)[N]4 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59436 NC1=N[C]2N=C3NC3C3=C2C(N1)N(c1ccc2c(c1)OCCO2)C=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59437 CCCC1OC1C1/C=C/CC2CC2/N=C2/[N]C3NC4NC4C4=C3C(N2)N1C=C4 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59438 NC1=NC2NC3NC3C3=C2C(N1)N(c1ccccc1)C=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59439 CC(O)CC1=C2C=C3C4=C(NC(N)=N[C]4N=C4NC34)N2c2ccccc2O1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59440 NC1=Cc2cn(-c3cccnc3)c3c2C(N=C(N)N3)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59441 CC(C)CN1Cc2cnnc3cn4c(c23)N1CC(Nc1ccccc1)=N4 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59442 COc1cc2c(c(N3C=CC4=C5[C](N=C(N)NC53)N=C3NC34)c1)O2 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59443 NC1=NC2NC3NC3C3=C2C(N1)N1C(=C3)C(O)NC2CC21 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59444 NC1=N[C]2N=C3NC3C3=C2C(N1)N(c1ccccc1)C(OC1CC1)=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59445 COc1cccc(N2C=CC3=C4[C](N=C(N)NC42)N=C2NC23)c1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

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