concept-lab / SiteFerret
Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest
☆12Updated 2 years ago
Alternatives and similar repositories for SiteFerret
Users that are interested in SiteFerret are comparing it to the libraries listed below
Sorting:
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 7 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- Lightweight induced fit docking☆21Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated last year
- ☆18Updated 3 years ago
- Code for ApoDock☆20Updated last month
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆32Updated last month
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- ☆12Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 8 months ago
- ☆21Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- ☆21Updated 3 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 8 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- pyKVFinder: Python-C parallel KVFinder☆25Updated 2 weeks ago
- ☆42Updated this week
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 4 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- ☆16Updated 5 months ago
- ☆10Updated 5 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year