forlilab / Meeko
Interface for AutoDock, molecule parameterization
☆222Updated 2 weeks ago
Alternatives and similar repositories for Meeko:
Users that are interested in Meeko are comparing it to the libraries listed below
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆238Updated 3 weeks 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
- Python3 translation of AutoDockTools☆111Updated 8 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆135Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- Protein-ligand structure prediction☆208Updated 6 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆223Updated 9 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆185Updated last week
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆246Updated 3 weeks ago
- Plausibility checks for generated molecule poses.☆251Updated 2 weeks ago
- Accurately speed up AutoDock Vina☆136Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆383Updated last week
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆97Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆201Updated last week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆320Updated 5 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆101Updated 3 months ago
- Official repository for the Deep Docking protocol☆109Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆183Updated 3 weeks ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆133Updated 3 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆274Updated 2 weeks ago
- Official repo of the modular BioExcel version of HADDOCK☆125Updated this week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆216Updated 3 weeks ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆278Updated 9 months ago
- In silico directed evolution of peptide binders with AlphaFold☆145Updated 2 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆263Updated last year
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆144Updated 5 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆113Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆136Updated last month
- Scoring of shape and ESP similarity with RDKit☆209Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆163Updated 6 months ago