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
34591 C1CCCNCC1 Pocket2Mol 4BEL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34592 Cc1cccc(C)c1-c1ccc2cc1-c1nc(=O)n3c4c1c(C)c(c(=O)n4CC(CC(=O)O)C3)NNc1ccc(c(C(=O)O)c1)CNC(=O)N2 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34593 O=C1CC2C/N=C3\Nc4cc(cc5c4C=C4C(C5)CC5NCC(Nc6cnc(c3n6)NCCCCN1)C45)OCc1nc(c(=O)[nH]c(=O)n1)NC2 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34594 COc1cccc(Nc2cc(C3=NN(C)C=C4C(=O)CCN43)c3cc(N)ccc3c2)n1 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34595 NC(=O)N=C1CC/N=C(/c2ncccc2-c2ccccc2)Nc2c(C(=O)N3CCOCC3)ccc3c2OC(=CO3)C(=O)N1 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34596 Cc1ccc(F)c(NC(=O)Nc2ccc(-c3c(C)cnc(C)c3C)c(-c3nc(=O)n(-c4ccc(=O)n(C)c4C)c4nc(C)ncc34)c2)c1 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34597 CN1CC2C/N=C3\Nc4cc(cc5c4C=C4C(CC6NN=C(Nc7cnc(c3n7)NCCCCNC(=O)C2)C46)C5=O)OCC(=O)NCCC1=O Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34598 O=C1CC2C/N=C3\Nc4cc(cc5ccc(cc45)C4CNCC4Nc4cnc(c3n4)NCCCCN1)OCc1nc(c(=O)[nH]c(=O)n1)NC2 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34599 COc1cccc(CNc2cc3c(cc2NC(C)=O)CCCC3)c1 Pocket2Mol 4BEL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34600 CN1CC2CCCC3CCN(C3)c3ncc4nc3/c([nH]c3ccccc3ccc3ccccc3[nH]4)=N/C2CC1=O Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34601 CC(=O)N=C1CC/N=C(/c2ncccc2-c2ccccc2C)Nc2c(C)cc(=O)c3ccc(oc2-3)C(=O)N1 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34602 CC(C)NC(=Nc1ccncc1)c1cc2cc(C(N)=O)ccc2nc1N Pocket2Mol 4BEL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34603 Cc1cc2[nH]c(=O)nc(-c3cc(NC(=O)N4CCOCC4)ccc3-c3ccccc3C)c2cn1 Pocket2Mol 4BEL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34604 CC1=C2CNC(=O)Nc3ccc(-c4c(C)cccc4C)c(c3)-c3nc(=O)n4c5c3c(C)c(c(=O)n5CC(CC(=O)O)C4)OCC(=N1)C2 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
34605 Cc1cccc(C)c1-c1ccc2cc1-c1nc(=O)n3c4c1c(C)c(c(=O)n4CC(CC(=O)O)C3)/N=C1\C=CC(=C(C(=O)O)C=N1)CNC(=O)N2 Pocket2Mol 4BEL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

34591 to 34605 of 73725 items. Total 4915 pages.