jacquesboitreaud / vina_docking
Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
☆22Updated 4 years ago
Related projects: ⓘ
- ☆25Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆21Updated 2 years ago
- ☆18Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆22Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- ☆18Updated 5 months ago
- ☆13Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆21Updated 2 years ago
- ☆18Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆9Updated 5 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated 10 months ago
- ☆17Updated 2 months ago
- ☆10Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 6 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆13Updated 3 months ago
- ☆11Updated 4 months ago
- 3D ligand-based pharmacophore modeling☆45Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- For the purpose of post progressing of MD carried by gromacs☆15Updated 5 months ago
- MD pharmacophores and virtual screening☆31Updated 9 months ago
- Scripts to do docking, single virtual screening, and etc.☆14Updated 9 months ago
- ☆28Updated 2 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆32Updated 9 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 3 months ago
- Automate MD associated calculations☆22Updated this week
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆16Updated last month