dptech-corp / Uni-DockLinks
Uni-Dock: a GPU-accelerated molecular docking program
☆267Updated this week
Alternatives and similar repositories for Uni-Dock
Users that are interested in Uni-Dock are comparing it to the libraries listed below
Sorting:
- Let LLM run your MDs.☆238Updated 3 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆275Updated last year
- Interface for AutoDock, molecule parameterization☆317Updated last week
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆315Updated 2 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.☆287Updated last week
- ChatMol☆241Updated last month
- Protein Ligand INteraction Dataset and Evaluation Resource☆266Updated 2 weeks ago
- ☆229Updated last week
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆348Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆200Updated 2 years ago
- Plausibility checks for generated molecule poses.☆344Updated last week
- Python3 translation of AutoDockTools☆130Updated last year
- Accurately speed up AutoDock Vina☆155Updated 2 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆370Updated last week
- Protein-ligand structure prediction☆235Updated 4 months ago
- Official repository for the Deep Docking protocol☆123Updated 2 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆224Updated 2 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆162Updated 2 weeks ago
- 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…☆186Updated 3 years ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆425Updated last year
- Official repo of the modular BioExcel version of HADDOCK☆214Updated this week
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆112Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆249Updated 3 months ago
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆167Updated 2 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆135Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆217Updated 3 weeks ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆216Updated last month
- Inference code for RFdiffusion2☆364Updated last month
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆159Updated 2 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆273Updated 2 years ago