Muzatheking12 / PoseidonQLinks
AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps
☆18Updated last month
Alternatives and similar repositories for PoseidonQ
Users that are interested in PoseidonQ 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 9 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 8 months ago
- ☆52Updated 7 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 5 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆45Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆12Updated 2 years ago
- Fully automated high-throughput MD pipeline☆85Updated 3 months ago
- ☆20Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ☆21Updated last year
- ☆25Updated 9 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last week
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Implementation for SuperWater☆35Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 6 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- ☆41Updated 8 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆60Updated last month
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Code for ApoDock☆21Updated 8 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆36Updated 4 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- Neural Iterative Selection-Expansion using LASErMPNN and Boltz-2x☆28Updated last week
- ☆54Updated 8 months ago
- Quick mapping of Uniprot sequences to PDB structures☆36Updated 8 months ago