implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
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Updated
Sep 21, 2024 - Jupyter Notebook
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
Research Poster and Report from a breast cancer research study for which I contributed to as part of an internship at BMCC.
Simple pipeline to execute molecular docking experiments
This repository contains Jonathan et al.'s AoL (Assurance of Learning) Project for SCIE6062001 - Computational Biology Course. This project has been declared to have passed with a high distinction (score: 100, grade: A).
A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.
LABODOCK: A Colab-Based Molecular Docking Tools
Open-Sourced. Easy docking in your browser without any login requirement. Post processing and interaction diagram included.
Computational Drug Screening Platform
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.
Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
LaBOX: A Grid Box Calculation Tool for Molecular Docking
Bachelor thesis
A script to run docking experiments in AutoDock Vina for several ligands at once with technical replicates.
A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)
Tactic MMIC for molecular docking using AutoDock Vina
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