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Deep Learning and Molecular Docking Prediction of Potential Inhibitors against Dengue Virus
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## Overview
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In this project we are building a in silico pipeline to identify novel dengue virus inhibitors. We will be incorporating Deep/Machine Learning (DL/ML) and molecular modeling techniques into the pipeline.
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In this project we are building a _in silico_ pipeline to identify novel dengue virus inhibitors. We will be incorporating Deep/Machine Learning (DL/ML) and molecular modeling techniques into the pipeline.
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Please cite and [star](https://docs.github.com/en/get-started/exploring-projects-on-github/saving-repositories-with-stars) the repository if you utilise the pipeline for research or commercial purposes
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Please [cite](xxx) and [star](https://docs.github.com/en/get-started/exploring-projects-on-github/saving-repositories-with-stars) the repository if you utilise the pipeline for research or commercial purposes
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## Table of contents
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1.[Objectives](#objectives)
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## Description
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**Proposed pipeline image with description when confirmed**
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**Proposed pipeline image**
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**Step 1: DL/ML prediction of novel ligands**
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Brief explaination
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**Step 2: Molecular docking of top xx% preidcted actives**
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Brief explaination
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**Step 3: Molecular Dynamics and binding free energy calculations**
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Brief explaination
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## Manuscript
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**link to manuscript directory with brief description or doi**
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**Abstract**
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When using the pipeline in for research or commercial purposes please [cite](xxx) our research.
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cite: doi_link
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## Results
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**To be added**
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**to be conducted**
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## How to use
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**Self-explanatory jupyter notebooks with links to each ones directory. Description for each notebook**
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The [documenation](docs) and [tutorial](notebooks) give a general overview of how the pipeline can be utilized for identifying novel Dengue Virus inhibitors.
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All of the tutorial notebooks can be accessed [here](https://GitHub.com/omicscodeathon/denguedrug/notebooks)
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**Tutorial 1**
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DL/ML pipeline
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**Turtorial 2**
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Molecular docking and dynamics
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## Data availability
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The data utilized for the project can be found [here](data)
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**Links to directories containing original and processed databases, DL/ML models and methods/scripts, molecular modeling methods/scripts,etc**
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