|
DiffSBDD(54) |
3D coordinates |
Diffusion |
In silico docking; 100 proteins from CrossDocked2020
and 130 complexes from Binding MOAD |
|
RELATION(55) |
3D property grids |
VAE/AAE |
In silico docking; protein kinase B alpha, CDK2 |
|
Ragoza et al.(56) |
3D property grids |
VAE |
In silico docking; 10 random
proteins from CrossDocked2020 Mutation study, Shikimate kinase |
|
DeepLigBuilder(57) |
3D coordinates |
MPNN |
In silico docking; SARS-CoV-2 Mpro
|
|
SBMolGen(58) |
SMILES |
RNN |
In silico FMO and MD; CDK2, EGFR, AA2AR, ADRB2 |
|
MolAICal(59) |
SMILES/graphs |
Sequence-based/GNN |
In silico MD; glucagon receptor, SARS-CoV-2 Mpro
|
|
Xu
et al.(60) |
SMILES |
RNN |
In silico docking; mitogen-activated
protein
kinase 14 |
|
DEVELOP(61) |
Graphs |
GNN, CNN |
In silico docking; menin-MLL |
|
LiGANN(62) |
3D property grids |
BicycleGAN |
In silico docking; delta opioid 7TM receptor,
CHK1, TNNI3K, and IRAK-4 kinase |
|
Armstrong
et al.(63) |
Graphs |
GCN, VAE |
In silico docking;
protein–ligand complexes
from scPDB |
|
Grechishnikova etal.(64) |
SMILES |
Transformer |
In silico docking;
Insulin-like growth factor
1 receptor, VEGFR2 |
|
cMolGPT(65) |
SMILES |
Transformer |
In silico QSAR prediction; EGFR, HTR1A, S1PR1 |
|
Luo et al.(66) |
3D coordinates |
GNN |
In silico Docking; 100 proteins from CrossDocked2020 |
