jgreener64 / allopred
Predict allosteric pockets on proteins
☆15Updated 3 years ago
Alternatives and similar repositories for allopred:
Users that are interested in allopred are comparing it to the libraries listed below
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆19Updated 9 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 3 months ago
- ☆16Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆45Updated 4 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 7 months ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆17Updated 4 years ago
- Open-source online virtual screening tools for large databases☆20Updated 10 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 7 months ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Updated 9 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last month
- ☆88Updated 2 months ago
- Fully automated high-throughput MD pipeline☆60Updated this week
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 3 years ago
- ☆25Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated this week
- ☆21Updated 2 months ago
- ☆18Updated 3 years ago
- ☆28Updated this week
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago