CSUBioGroup / GraphscoreDTALinks
A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity
☆31Updated last year
Alternatives and similar repositories for GraphscoreDTA
Users that are interested in GraphscoreDTA are comparing it to the libraries listed below
Sorting:
- ☆79Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- a deep learning architecture for protein-ligand binding affinity prediction☆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…☆77Updated 2 years ago
- PocketDTA☆37Updated 2 weeks ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 4 months ago
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 3 years ago
- ☆34Updated last year
- ☆64Updated 3 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆31Updated last year
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- Predicting protein-ligand binding sites using deep convolutional neural network☆50Updated last year
- ☆40Updated 4 months ago
- a multi-property optimization method.☆32Updated 11 months ago
- ☆73Updated 5 years ago
- ☆54Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- Antibody paratope prediction using Graph Neural Networks with minimal feature vectors☆37Updated 2 years ago
- ☆28Updated 2 years ago
- ☆57Updated 2 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 8 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆71Updated 9 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 2 months ago
- ☆54Updated last year
- ☆54Updated 8 months ago
- Evaluating Protein Binding Interfaces with Transformer Networks☆46Updated 2 years ago
- ☆10Updated 2 years ago