forlilab / Meeko
Interface for AutoDock, molecule parameterization
☆230Updated this week
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.☆247Updated last week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆137Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆183Updated 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…☆189Updated last month
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆167Updated 3 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆391Updated last week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆330Updated 6 months ago
- Python3 translation of AutoDockTools☆114Updated 9 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆228Updated 10 months ago
- Protein-ligand structure prediction☆211Updated 7 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆292Updated last week
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆266Updated last year
- Accurately speed up AutoDock Vina☆142Updated 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.☆98Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆102Updated 4 months ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆136Updated 4 months ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆254Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆184Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆287Updated last year
- Official repository for the Deep Docking protocol☆115Updated last year
- Plausibility checks for generated molecule poses.☆265Updated this week
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆154Updated last week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆221Updated 2 months ago
- Scoring of shape and ESP similarity with RDKit☆212Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆282Updated 11 months ago
- Software for biomolecular electrostatics and solvation calculations☆99Updated 6 months ago
- ☆117Updated 6 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated this week