64 results for “topic:autodock-vina”
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
SailVina重构增强版
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina
LABODOCK: A Colab-Based Molecular Docking Tools
VRmol: an Integrative Web-Based Virtual Reality System to Explore Macromolecular Structure
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.
LaBOX: A Grid Box Calculation Tool for Molecular Docking
Simple pipeline to execute molecular docking experiments
No description provided.
This repository provides an automated docking solution for ligands and receptor proteins using AutoDock Vina and P2Rank, enhanced with a Streamlit-based web interface for simple and intuitive browser-based operation. It supports high-throughput workflows and includes SLURM integration for advanced task management while remaining easy to use locally
A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more
Tactic MMIC for molecular docking using AutoDock Vina
mirror of vina.scripps.edu/download v1.1.2
A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.
Analysis on the number of non-hydrogen atomic contacts between a ligand and each of specified residues on the protein following molecular docking of multiple ligands to a protein structure.
🔬 Autodock and Vina docking proccess
Bachelor thesis
A script to run docking experiments in AutoDock Vina for several ligands at once with technical replicates.
A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.
Ligand based target searching
Scripts for molecular docking
Ultidock: An Open-Source Docking Pipeline with GPU Acceleration, Automated Cavity Detection, and Molecular Dynamics Integration
A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.
FireflyVina2LS was developed based on the framework of PSOVina2LS. For more information about Vina, please visit http://vina.scripps.edu.
Computational Drug Screening Platform
No description provided.
Data Extractor for AutoDock Vina
Automated molecular docking pipeline for batch processing UniProt proteins and PubChem ligands using AutoDock Vina and Meeko. Zero-setup virtual screening with predefined drug-target pairs