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
59401 NC1=CC2=C3C(N=C(N)NC3N(c3ccccc3)C=C2)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59402 CC1C(C(O)C(O)CO)N1c1cc2c3c(nccc3n1)NC(N)=C2 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59403 CC(C)N1C(=O)C2C=NNC3=NNN4N=C(Nc5ccccc5)[N]C1C4C32 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59404 CC(C)N1C=C2C=NN3C=NN4C=CC(=N1)C2=C43 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59405 NC1=NC2NC3NC3C3=C2C(N1)N(c1ccccc1)C(OC1CC1)=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59406 NC1=CC2=C3C(N=C(N)NC3N(c3ccc(O)c(O)c3)C=C2)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59407 NC1=N[C]2N=C3NC3C3=C2C(N1)N(c1ccccc1)C=C3 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59408 NC1=Cc2cc(N(C3CC3)C3CC3)nc3ccnc(c23)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59409 CC(C)CN1Cc2cnccc2C(NN2CC2Nc2ccccc2)=N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59410 COCCOC1=C2C3=C(C=C(N)NC3N=C1)C(OCCO)=CN2C SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59411 NC1=CC2=C3C(N=C(N)NC3N(c3ccc(O)cc3)C=C2)N1 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59412 NC1=NC2NC3NC3C3=C2C(N1)N1C(=C3)COc2ccccc21 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59413 CC(C)N1C(=O)C2CCNC3=NNN4N=C(Nc5ccccc5)[N]C1C4C32 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59414 CC(C)N1C(=O)C2CNNC3=NNN4N=C(Nc5ccccc5)[N]C1C4C32 SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
59415 CC(C)N1CC2C3C(=NNN2N2CC2Nc2ccccc2)NNCC3C1=O SBDD 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

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