XiaohuaZhangLLNL / VinaLCLinks
A parallel molecular docking program based on AutoDock Vina
☆19Updated last month
Alternatives and similar repositories for VinaLC
Users that are interested in VinaLC are comparing it to the libraries listed below
Sorting:
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Updated 7 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- The code for the QuickVina homepage.☆33Updated 2 years ago
- PCA and normal mode analysis of proteins☆17Updated last year
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Contact map analysis for biomolecules; based on MDTraj☆45Updated 7 months ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- Autodock/Vina plugin for PyMol by Daniel Seeliger☆27Updated 7 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆14Updated 2 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 6 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- MMTSB Tool Set☆31Updated 2 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 5 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆15Updated 7 years ago
- Personal Notes☆23Updated 3 weeks ago
- ☆31Updated 3 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago