gregory-kyro / T-ALPHA
T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-learning for protein-specific alignment
☆22Updated 2 months ago
Alternatives and similar repositories for T-ALPHA:
Users that are interested in T-ALPHA are comparing it to the libraries listed below
- Modelling protein conformational landscape with Alphafold☆47Updated last week
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆11Updated 7 months ago
- ☆21Updated 2 months ago
- ☆30Updated 5 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- Code for ApoDock☆21Updated 3 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆31Updated last month
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 4 months ago
- Lightweight induced fit docking☆21Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last month
- Code for the paper "Learning to engineer protein flexibility".☆16Updated last month
- Fully automated high-throughput MD pipeline☆60Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆30Updated 6 months ago
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 8 months ago
- Deep Binding Structure RMSD Prediction☆22Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago
- ☆21Updated 3 months ago
- ☆31Updated last year
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆11Updated 10 months ago
- ☆12Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆17Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated this week
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- GRACE: Generative Renaissance in Artificial Computational Enzyme Design☆16Updated 3 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 3 months ago
- ☆33Updated last year