dahuilangda / stapep_package
☆16Updated this week
Alternatives and similar repositories for stapep_package
Users that are interested in stapep_package are comparing it to the libraries listed below
Sorting:
- Binding pocket optimization based on force fields and docking scoring functions☆32Updated 2 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 3 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 8 months ago
- ☆43Updated last week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 5 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- ☆21Updated 3 months ago
- ☆28Updated last month
- Lightweight induced fit docking☆21Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 9 months ago
- ☆21Updated 5 months ago
- Fully automated high-throughput MD pipeline☆60Updated this week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆24Updated 4 months ago
- ☆16Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆33Updated 3 weeks ago
- ☆12Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Code for ApoDock☆20Updated last month
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 7 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 11 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 9 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆24Updated 2 years ago
- ☆25Updated 10 months ago