guaguabujianle / EHIGN_PLA
☆11Updated 5 months ago
Related projects ⓘ
Alternatives and complementary repositories for EHIGN_PLA
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆58Updated last year
- ☆35Updated last year
- ☆56Updated last year
- ☆60Updated 10 months ago
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- ☆49Updated 10 months ago
- ☆16Updated 2 months ago
- GPCNDTA: prediction of drug-target binding affinity through cross-attention networks augmented with graph features and pharmacophores☆16Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆58Updated 3 months ago
- ☆86Updated last year
- ☆93Updated 3 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆104Updated 5 months ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆34Updated 9 months ago
- K-BERT for molecular property prediction.☆27Updated 2 years ago
- MGA☆42Updated 3 years ago
- Diffusion model based protein-ligand flexible docking method☆91Updated last week
- Papers about Structure-based Drug Design (SBDD)☆82Updated last week
- 3D_Molecular_Generation☆77Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆58Updated 6 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆37Updated 9 months ago
- structure-based explanation methods☆20Updated 6 months ago
- ☆25Updated 5 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆81Updated 4 months ago
- Easy to get started with molecular dynamics simulation.☆38Updated last month
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated 9 months ago
- ☆10Updated last year
- ☆29Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆38Updated this week