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
59386 NC1=NC2NC3NC3C3CC(=O)N(c4ccccc4)C(N1)C23 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59387 NC1=NC2NC3NC3C3=C2C(N1)N1CCN2CCC(O)CC2C1=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59388 COC1=C2OC2C(N2C=CC3=C4C(N=C(N)NC42)NC2NC32)=C1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59389 NC1=N[C]2N=C3NC3C3CC(=O)N(c4ccccc4)C(N1)C23 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59390 COc1ccc(N2C=CC3=C4C(N=C(N)NC42)NC(N)=C3)cc1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59391 NC1=NC2NC3NC3C3=C2C(N1)N(c1ccc2c(c1)OCO2)C=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59392 C1=CCC(CN2Cc3cnncc3C(NN3CC3Nc3ccccc3)=N2)C1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59393 NC1=CC2=C3C(N=C4CC3N(C=C2)C23CCC(OC5CC5N4)C2O3)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59394 NC1=N[C]2N=C3NC3C3=C2C(N1)N(c1ccccc1)C(OCCO)=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59395 CC(C)N1C(=O)c2cnccc2C2N[N]C(Nc3ccccc3)=NC21 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59396 CC(C)N1C(=O)C2C=NNC3=NNN4[N]C(Nc5ccccc5)=NC1C4C32 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59397 COc1cc2c(c(N3C=CC4=C5C(N=C(N)NC53)NC3NC43)c1)O2 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59398 CC(C)N1C(=O)C2CN=NC3=NNN4[N]C(Nc5ccccc5)=NC1C4C32 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59399 CN1C=C(OCCO)C2=C3C1=C(OCC1COC=CO1)C=NC3NC(N)=C2 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59400 COc1ccc(N2C(C3CO3)=CC3=C4C(N=C(N)NC42)NC2NC32)cc1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

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