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Luke-Zondagh authored Jul 11, 2024
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Deep Learning and Molecular Docking Prediction of Potential Inhibitors against Dengue Virus

## Overview
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.
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.

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
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

## Table of contents
1. [Objectives](#objectives)
Expand All @@ -36,24 +36,46 @@ Please cite and [star](https://docs.github.com/en/get-started/exploring-projects

## Description

**Proposed pipeline image with description when confirmed**
**Proposed pipeline image**

**Step 1: DL/ML prediction of novel ligands**

Brief explaination

**Step 2: Molecular docking of top xx% preidcted actives**

Brief explaination

**Step 3: Molecular Dynamics and binding free energy calculations**

Brief explaination

## Manuscript

**link to manuscript directory with brief description or doi**
**Abstract**

When using the pipeline in for research or commercial purposes please [cite](xxx) our research.

cite: doi_link

## Results

**To be added**
**to be conducted**

## How to use

**Self-explanatory jupyter notebooks with links to each ones directory. Description for each notebook**
The [documenation](docs) and [tutorial](notebooks) give a general overview of how the pipeline can be utilized for identifying novel Dengue Virus inhibitors.

All of the tutorial notebooks can be accessed [here](https://GitHub.com/omicscodeathon/denguedrug/notebooks)
**Tutorial 1**
DL/ML pipeline

**Turtorial 2**
Molecular docking and dynamics

## Data availability

The data utilized for the project can be found [here](data)

**Links to directories containing original and processed databases, DL/ML models and methods/scripts, molecular modeling methods/scripts,etc**

## Credits
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