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
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Paper for release☆11Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 6 months ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated 5 months ago
- ☆10Updated 6 years ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆19Updated 3 years ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆15Updated 6 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated this week
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 7 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆18Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated last week