jacquesboitreaud / vina_docking
Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
☆22Updated 4 years ago
Alternatives and similar repositories for vina_docking:
Users that are interested in vina_docking are comparing it to the libraries listed below
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated 2 years ago
- Python API for Pharmer☆10Updated 5 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- ☆26Updated 2 years ago
- Machine learning accelerated docking screens☆33Updated last month
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- ☆23Updated 4 months ago
- Python package to facilitate the use of popular docking software☆16Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆19Updated last year
- ☆15Updated 8 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last week
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆19Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Open-source protein-based pharmacophore modeling software☆21Updated last month
- ☆31Updated 11 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆39Updated last month
- ☆17Updated last year
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆12Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆31Updated this week
- ☆13Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆22Updated 2 years ago