NRGlab / FlexAID
Flexible Artificial Intelligence Docking
☆16Updated 3 years ago
Alternatives and similar repositories for FlexAID:
Users that are interested in FlexAID are comparing it to the libraries listed below
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆14Updated 3 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆16Updated 5 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- Paper for release☆11Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆13Updated 8 months ago
- ☆32Updated 3 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 10 months ago
- ☆10Updated 6 years ago
- ☆9Updated 3 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 2 months ago
- Python API for Pharmer☆11Updated 5 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆34Updated 4 months ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆14Updated 3 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆17Updated 11 months ago