jacquesboitreaud / vina_dockingLinks
Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
☆22Updated 5 years ago
Alternatives and similar repositories for vina_docking
Users that are interested in vina_docking are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆26Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Protein surface topographical mapping tool☆28Updated 2 years ago
- ☆21Updated 10 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- ☆21Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆51Updated 5 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- ☆35Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆28Updated 5 months ago