dptech-corp / Uni-DockLinks
Uni-Dock: a GPU-accelerated molecular docking program
☆276Updated last month
Alternatives and similar repositories for Uni-Dock
Users that are interested in Uni-Dock are comparing it to the libraries listed below
Sorting:
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆282Updated last month
- Let LLM run your MDs.☆245Updated 4 months ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆295Updated 2 months ago
- Interface for AutoDock, molecule parameterization☆335Updated last week
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆322Updated 4 months ago
- Accurately speed up AutoDock Vina☆159Updated 2 years ago
- ChatMol☆244Updated 2 months ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆364Updated 3 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆386Updated last week
- Protein-ligand structure prediction☆238Updated 6 months ago
- ☆235Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆205Updated 2 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Updated 4 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆440Updated last year
- Official repo of the modular BioExcel version of HADDOCK☆222Updated last week
- Protein Ligand INteraction Dataset and Evaluation Resource☆271Updated 2 months ago
- Official repository for the Deep Docking protocol☆125Updated 2 years ago
- Plausibility checks for generated molecule poses.☆354Updated this week
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆185Updated 4 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆148Updated last year
- Python3 translation of AutoDockTools☆132Updated last year
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆175Updated 4 months ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆115Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆264Updated 4 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆275Updated 2 years ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆166Updated 2 months ago
- VirtualFlow for Virtual Screening☆183Updated 5 months ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆167Updated last month
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆277Updated 2 weeks ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆167Updated last week