glasgowlab / MAGPIELinks
MAGPIE
☆14Updated last year
Alternatives and similar repositories for MAGPIE
Users that are interested in MAGPIE are comparing it to the libraries listed below
Sorting:
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- development repository for PyInteraph2☆22Updated 2 months ago
- Code for ApoDock☆20Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆15Updated 2 weeks ago
- A Light-Weight And Interpretable Molecular Docking Model☆20Updated 7 months ago
- Modelling protein conformational landscape with Alphafold☆51Updated last week
- Cloud-based molecular docking for everyone☆11Updated 11 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆39Updated last month
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆22Updated this week
- scripts to find PBD structures for cancer driver proteins☆31Updated 3 months ago
- Generative diverse protein backbones by protein language model☆32Updated 5 months ago
- ☆21Updated last year
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated last week
- Explicit crosslinks in AlphaFold 3☆22Updated 2 months ago
- The OpenMM Cookbook and Tutorials☆43Updated last year
- ☆50Updated 2 months ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- A bridge between Biotite and OpenMM☆15Updated 2 months ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- ☆43Updated 8 months ago
- ☆14Updated 3 months ago
- Extension of ThermoMPNN for double mutant predictions☆34Updated 2 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated 2 months ago
- ☆32Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- ☆45Updated 3 weeks ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆30Updated last week