NRGlab / FlexAID
Flexible Artificial Intelligence Docking
☆17Updated 3 years ago
Alternatives and similar repositories for FlexAID:
Users that are interested in FlexAID are comparing it to the libraries listed below
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 2 weeks ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Shape-based alignment of molecules using 3D point-based representation☆20Updated last year
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆19Updated 3 years ago
- ☆32Updated 4 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated 5 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Open-source online virtual screening tools for large databases☆18Updated 8 months ago
- Tautomer ratios in solution☆25Updated 3 years ago
- ☆9Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆14Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 9 months ago
- Python API for Pharmer☆11Updated 5 years ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- ☆16Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆18Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated this week
- ☆16Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 5 months ago
- ☆12Updated 3 years ago