YoshidomeGroup-Hydration / gr-predictorLinks
☆15Updated last month
Alternatives and similar repositories for gr-predictor
Users that are interested in gr-predictor are comparing it to the libraries listed below
Sorting:
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated last year
- ☆26Updated 2 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 3 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated 3 weeks ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Updated 3 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 4 months ago
- ☆14Updated 3 years ago
- ☆16Updated 3 months ago
- ☆18Updated last year
- Multiscale Simulation Tool for Backmapping☆19Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆16Updated 8 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆18Updated 3 years ago
- ☆22Updated 2 years ago
- Paper for release☆11Updated 4 years ago
- Models trained on the SPICE dataset☆10Updated 3 years ago
- Code for ApoDock☆20Updated 6 months ago
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Updated last year
- Free Parametrization for Small Molecules☆47Updated 2 weeks ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- MDverse web scrapper 🔎🔧📄☆15Updated 2 weeks ago
- development repository for PyInteraph2☆23Updated 7 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆22Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month