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
69136 CCNC(=O)[C@@H]1C[C@@H]2C[C@H]([C@H](F)C=C(F)F)C3=C2[C@H](C[C@H]3[C@@H]2CC[C@H]([C@H](O)CC(CF)CF)[C@](C)(O)[C@H](CCC(F)F)C2)[C@@H]1O TargetDiff 4Y2Q
69137 CN=C1C[C@@]23CC[C@](C)(O)[C@@H](NC4=C5C(NC6=NC(=N1)[C@@H]2N65)[C@@H](c1ccccc1)CO4)OC3 TargetDiff 4Y2Q
69138 CCNC(=NC1=CC2=CCC3NN/C=C\NC4=C3C2C(=C1)C(O[C@@H]1CC=CCCC1)=C4)NN=CO TargetDiff 4Y2Q
69139 CCNCN1C(=O)C2CC(C)(F)NC2c2ccccc21 TargetDiff 5NLK
69140 CCc1ccc2c(c1)C(=C=CNc1cc(O)ccn1)N(O)S2 TargetDiff 5NLK
69141 NCC(O)c1cccc(C2CCCC3=C=C2CC(c2ccccc2)N(O)C3)c1 TargetDiff 5NLK
69142 F.O=C(O)C(=c1nc2c3c(nc4cccc(n1)c4=3)NC2)[C@H](F)C(F)=NC(F)F TargetDiff 5NLK
69143 COc1ccc(O)c(O)c1 TargetDiff 5NLK
69144 CC(=O)NNCC12CCCC(C)C1C1=C(CC(OC3=CCC=CC3)=NC1)C2 TargetDiff 5NLK
69145 CC(O)C(O)C1CC2=C(OC3C(F)=CC=CC3C(=O)N2O)S1 TargetDiff 5NLK
69146 CN(C(=O)C1CCCC1)C1CC2CCCCN2C(O)(c2cccnc2)C1 TargetDiff 5NLK
69147 CC1(C)OCC(C2C=CC=C(C(=O)CN)C=C2)O1 TargetDiff 5NLK
69148 CCC1CCC2CC3C(CCC(O)C3C)CCC(O)C2C1=O TargetDiff 5NLK
69149 NC1(O)CCC2C=C3NNCC3N=C2C1(O)O TargetDiff 5NEA
69150 NCC(CC(=O)S(F)(F)F)C1NCC=C(N)C1CN TargetDiff 5NEA

69136 to 69150 of 73725 items. Total 4915 pages.