forlilab / MeekoLinks
Interface for AutoDock, molecule parameterization
☆257Updated 2 weeks ago
Alternatives and similar repositories for Meeko
Users that are interested in Meeko 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☆252Updated last year
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆264Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆357Updated 9 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 2 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…☆202Updated last week
- Python3 translation of AutoDockTools☆120Updated last year
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆148Updated 3 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.☆106Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated this week
- Protein-ligand structure prediction☆217Updated 10 months ago
- Official repo of the modular BioExcel version of HADDOCK☆167Updated this week
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆291Updated last year
- ☆167Updated 3 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆329Updated this week
- Reduce - tool for adding and correcting hydrogens in PDB files☆146Updated last month
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆134Updated 3 months ago
- In silico directed evolution of peptide binders with AlphaFold☆199Updated last week
- Plausibility checks for generated molecule poses.☆289Updated 3 weeks ago
- Accurately speed up AutoDock Vina☆152Updated last year
- Application to assign secondary structure to proteins☆201Updated last week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆301Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆229Updated 2 weeks ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆229Updated 2 weeks ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆287Updated 5 months ago
- Let LLM run your MDs.☆212Updated 2 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆268Updated last year
- GNN trained to predict changes in thermodynamic stability for protein point mutants☆174Updated 4 months ago
- ChEMBL database structure pipelines☆207Updated 9 months ago
- ☆121Updated 6 years ago