jamesgleave / DD_protocolLinks
Official repository for the Deep Docking protocol
☆120Updated last year
Alternatives and similar repositories for DD_protocol
Users that are interested in DD_protocol are comparing it to the libraries listed below
Sorting:
- ☆113Updated 9 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆120Updated last week
- Python3 translation of AutoDockTools☆118Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆109Updated 6 months ago
- ☆128Updated 7 months ago
- Diffusion model based protein-ligand flexible docking method☆105Updated 7 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆167Updated 7 months ago
- ☆126Updated last year
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆156Updated 3 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆246Updated last year
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆104Updated last year
- An accurate and trainable end-to-end protein-ligand docking framework☆89Updated 2 months ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆47Updated 4 months ago
- Protein-ligand structure prediction☆215Updated 10 months ago
- GNN trained to predict changes in thermodynamic stability for protein point mutants☆171Updated 3 months ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆130Updated 2 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆98Updated 8 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆187Updated 2 months ago
- Masif seed paper repository☆154Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆171Updated last month
- A compilation of deep learning methods for protein design☆97Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆104Updated 3 weeks ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆122Updated 6 months ago
- ☆107Updated 2 years ago
- ☆94Updated 7 months ago
- Official repo of the modular BioExcel version of HADDOCK☆158Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆189Updated last year
- ☆125Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated 2 weeks ago