martin-sicho / genui-gui
GenUI frontend application. It provides a GUI to the GenUI REST API web services.
☆19Updated last year
Related projects ⓘ
Alternatives and complementary repositories for genui-gui
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆31Updated 3 months ago
- ☆26Updated last year
- ☆22Updated this week
- ☆18Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- ☆14Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆31Updated 10 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆13Updated 3 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- ☆24Updated 7 months ago
- ☆14Updated 11 months ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆23Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆19Updated 6 months ago
- ☆29Updated 4 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆24Updated 3 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 4 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆12Updated last week
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆15Updated 10 months ago
- Automate MD associated calculations☆29Updated 3 weeks ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- Kinome-wide structural pocket similarity☆10Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- ☆16Updated last year