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:
- Tools for molecular Docking☆26Updated last month
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 11 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- ☆27Updated 3 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated last week
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated 2 weeks ago
- ☆12Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- ☆22Updated 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆16Updated 2 weeks ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 5 months ago
- Code for ApoDock☆20Updated 5 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 9 months ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆16Updated 9 months ago
- ☆21Updated 9 months ago
- ☆17Updated 5 months ago
- ☆23Updated 7 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆27Updated this week
- development repository for PyInteraph2☆23Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago