laeeq80 / multi-vina
Dock Multiple Ligands with AutoDock Vina with one Command
☆11Updated 7 years ago
Alternatives and similar repositories for multi-vina:
Users that are interested in multi-vina are comparing it to the libraries listed below
- A parallel molecular docking program based on AutoDock Vina☆19Updated 6 years ago
- Code available for the quantitative pharmacophores☆11Updated 2 years ago
- Paper for release☆11Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 5 years ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- Python API for Pharmer☆11Updated 5 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆23Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 3 years ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated 11 months ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- A bash script for an automated Rosetta Abinitio folding simulation on an HPC☆10Updated 4 years ago
- ☆12Updated 6 months ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Tautomer ratios in solution☆25Updated 3 years ago
- ☆9Updated last year
- ☆13Updated 6 years ago
- ☆14Updated 2 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆18Updated 3 months ago
- A unified and modular interface to homology modelling software☆10Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆16Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 4 years ago
- ☆18Updated 3 years ago