porekhov / CG_probeMDLinks
a pipeline for running MD simulations in the presence of probe molecules for druggability assessment
☆12Updated last year
Alternatives and similar repositories for CG_probeMD
Users that are interested in CG_probeMD are comparing it to the libraries listed below
Sorting:
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 5 months ago
- ☆21Updated 3 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆13Updated last week
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- Cloud-based molecular docking for everyone☆11Updated 11 months ago
- ☆45Updated 3 weeks ago
- Quick mapping of Uniprot sequences to PDB structures☆31Updated 2 months ago
- Open-source online virtual screening tools for large databases☆21Updated 11 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide☆14Updated 5 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆19Updated 10 months ago
- ☆21Updated 5 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆17Updated 6 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 9 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆18Updated 2 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆12Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆27Updated 4 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- ☆21Updated last year