luwei0917 / DynamicBind
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
☆224Updated 9 months ago
Alternatives and similar repositories for DynamicBind:
Users that are interested in DynamicBind are comparing it to the libraries listed below
- Protein Ligand INteraction Dataset and Evaluation Resource☆203Updated this week
- Protein-ligand structure prediction☆210Updated 6 months ago
- Plausibility checks for generated molecule poses.☆254Updated 3 weeks ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆168Updated last month
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆100Updated 3 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)☆127Updated this week
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆279Updated 9 months ago
- Diffusion model based protein-ligand flexible docking method☆99Updated 3 months ago
- Diffusion-based all-atom protein generative model.☆180Updated this week
- ☆278Updated 2 weeks ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆246Updated 3 weeks ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆197Updated last year
- Python3 translation of AutoDockTools☆111Updated 8 months ago
- Official repository for the Deep Docking protocol☆109Updated last year
- ☆102Updated 6 months ago
- A compilation of deep learning methods for protein design☆96Updated 2 years ago
- GNN trained to predict changes in thermodynamic stability for protein point mutants☆143Updated last week
- ☆193Updated 5 months ago
- ☆108Updated 4 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆163Updated 2 months ago
- ☆107Updated 3 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆115Updated 8 months ago
- Masif seed paper repository☆143Updated last year
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆147Updated this week
- Interface for AutoDock, molecule parameterization☆223Updated 3 weeks ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆120Updated 4 months ago
- ☆119Updated last year
- An awesome & curated list of docking papers☆98Updated last month
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆145Updated 5 months ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆86Updated last year