gregory-kyro / T-ALPHALinks
T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-learning for protein-specific alignment
☆25Updated 4 months ago
Alternatives and similar repositories for T-ALPHA
Users that are interested in T-ALPHA are comparing it to the libraries listed below
Sorting:
- Modelling protein conformational landscape with Alphafold☆51Updated this week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated 2 weeks ago
- Fully automated high-throughput MD pipeline☆61Updated last week
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆59Updated 2 months ago
- ☆48Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- ☆32Updated 2 years ago
- ☆21Updated 4 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 9 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- ☆32Updated last year
- ☆39Updated 3 months ago
- A universal structure-directed lead optimization☆44Updated 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 5 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 6 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆32Updated 8 months ago
- Implementation for SuperWater☆31Updated 2 weeks ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆30Updated 3 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆11Updated 9 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆48Updated 2 weeks ago
- Structure prediction and design of proteins with noncanonical amino acids☆72Updated 3 weeks ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- ☆40Updated last year
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆12Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- A benchmark for 3D biomolecular structure prediction models☆60Updated last month
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- IDPFold test version☆21Updated 9 months ago