CSUBioGroup / GraphscoreDTALinks
A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity
☆32Updated last year
Alternatives and similar repositories for GraphscoreDTA
Users that are interested in GraphscoreDTA are comparing it to the libraries listed below
Sorting:
- ☆76Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆70Updated 2 years ago
- ☆63Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- PocketDTA☆30Updated 9 months ago
- Diffusion model based protein-ligand flexible docking method☆108Updated 9 months ago
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 2 years ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆33Updated last year
- ☆57Updated 2 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 2 years ago
- ☆51Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated 2 weeks ago
- A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.☆46Updated 2 weeks ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆139Updated last month
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆39Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Antibody paratope prediction using Graph Neural Networks with minimal feature vectors☆37Updated 2 years ago
- ☆65Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆93Updated 4 months ago
- MGA☆44Updated 4 years ago
- ☆119Updated last year
- ☆84Updated last year
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆42Updated 9 months ago
- ☆35Updated 3 weeks ago
- Drug-target binding affinity prediction using representation learning, graph mining, and machine learning☆24Updated 3 years ago
- ☆10Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆66Updated this week
- ☆86Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year