dahuilangda / stapep_packageLinks
☆17Updated last month
Alternatives and similar repositories for stapep_package
Users that are interested in stapep_package are comparing it to the libraries listed below
Sorting:
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 6 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- ☆12Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 months ago
- Deep generative modeling of protein structural ensembles☆25Updated 6 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
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- ☆21Updated 9 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- ☆51Updated 4 months ago
- Code for ApoDock☆20Updated 5 months ago
- Python rich client for visual protein Sequence to Structure Analysis☆18Updated last month
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 11 months ago
- MDverse web scrapper 🔎🔧📄☆15Updated 5 months ago
- ☆46Updated 5 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆17Updated 2 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆31Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ☆23Updated 7 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago