taoshen99 / AutoMolDesignerLinks
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
☆31Updated last year
Alternatives and similar repositories for AutoMolDesigner
Users that are interested in AutoMolDesigner are comparing it to the libraries listed below
Sorting:
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 3 weeks ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 4 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ☆21Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Updated 2 years ago
- ☆53Updated 8 months ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Updated 2 years ago
- ☆28Updated 2 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated last month
- Code Space of SynLlama☆42Updated last month
- ☆13Updated last year
- ☆21Updated last year
- ☆32Updated last year
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆20Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆46Updated 2 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated this week
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- Code for ApoDock☆21Updated 9 months ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- ☆11Updated 3 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆39Updated 6 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆41Updated 10 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆23Updated 6 months ago