luancarvalhomartins / PyAutoFEPLinks
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
☆203Updated 2 years ago
Alternatives and similar repositories for PyAutoFEP
Users that are interested in PyAutoFEP are comparing it to the libraries listed below
Sorting:
- binding free energy estimator 2☆137Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Updated last week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆129Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Benchmark set for relative free energy calculations.☆118Updated last year
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- Python3 translation of AutoDockTools☆131Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆166Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated 2 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆214Updated last year
- De Novo Drug Design with RNNs and Transformers☆165Updated 2 weeks ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆128Updated 3 weeks ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆92Updated 3 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆159Updated last week
- ☆132Updated last year
- ☆80Updated 4 years ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆166Updated 3 weeks ago
- ☆135Updated 7 years ago
- ☆112Updated 2 years ago
- Interactive data analysis and visualisation with chemical intelligence☆148Updated this week
- Official repository for the Deep Docking protocol☆125Updated 2 years ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆179Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆282Updated last month
- Accurately speed up AutoDock Vina☆158Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 8 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.☆290Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆272Updated last week