Table 1 Average JS divergences between reference ligands and generated molecules
From: Target-aware 3D molecular generation based on guided equivariant diffusion
Datasets | JS div. | ResGen | PocketFlow | GCDM | TargetDiff | DiffSBDD | PMDM | DiffGui |
---|---|---|---|---|---|---|---|---|
PDB bind | bonds (↓) | 0.576 ± 0.14 | 0.515 ± 0.12 | 0.461 ± 0.16 | 0.473 ± 0.17 | 0.469 ± 0.14 | 0.474 ± 0.17 | 0.363 ± 0.15 |
angles (↓) | 0.312 ± 0.11 | 0.257 ± 0.06 | 0.323 ± 0.07 | 0.267 ± 0.11 | 0.334 ± 0.08 | 0.239 ± 0.09 | 0.211 ± 0.08 | |
dihedrals (↓) | 0.450 ± 0.09 | 0.404 ± 0.08 | 0.483 ± 0.14 | 0.372 ± 0.08 | 0.402 ± 0.07 | 0.454 ± 0.10 | 0.361 ± 0.10 | |
Cross Docked | bonds (↓) | 0.553 ± 0.15 | 0.483 ± 0.09 | 0.451 ± 0.17 | 0.467 ± 0.16 | 0.488 ± 0.14 | 0.402 ± 0.17 | 0.392 ± 0.18 |
angles (↓) | 0.238 ± 0.06 | 0.277 ± 0.07 | 0.361 ± 0.11 | 0.258 ± 0.06 | 0.327 ± 0.05 | 0.194 ± 0.05 | 0.198 ± 0.05 | |
dihedrals (↓) | 0.404 ± 0.06 | 0.422 ± 0.08 | 0.490 ± 0.19 | 0.441 ± 0.11 | 0.481 ± 0.11 | 0.544 ± 0.13 | 0.423 ± 0.13 |