blob: 8386daca63d71adf81e0512dc855808ccaf9f4c8 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
|
{% extends 'base.html' %}
{% block main %}
<h2>Curie Web Demo</h2>
<p>Curie-Web is a part of The Curie Project which aims to make the process of Computer-Aided Drug Design as fast as possible.</p>
<p>The following are the currently active modules</p>
<h3>Docking</h3>
<ul>
<li><a href="{{ url_for('dock_upload') }}">Dock and Report (Manual)</a> - You can enter your AutoDock Vina configuration, upload the PDBQT files and it will perform the molecular docking and generate a PDF with proper visualisations and protein-interaction profillings (Using PLIP) </li>
<li><a href="{{ url_for('dock_upload_single') }}">Dock and Report (Automatic)</a> - You just enter in the PDB Code, target compound's SMILES structure and name, it will automatically find a binding location and then perform docking and report generation</li>
</ul>
<h3>Drug Designing</h3>
<ul>
<li><a href="{{ url_for('generate') }}">Generate</a> - You can use this to generate completely new compounds</li>
</ul>
<h3>Researching</h3>
<ul>
<li><a href="{{ url_for('pubmed') }}">PubMed Search</a> - Handy PubMed search with direct download links</li>
<li><a href="{{url_for('pubchem')}}">PubChem Search</a> - Get Compound SMILES</li>
<li>Qrious App - You can enter a question for a set of papers (e.g. ChemRxiv preprints) and it uses AI to answer it for each individual paper based on their abstract</li>
</ul>
<h3>Misc.</h3>
<ul>
<li>API - <a href="/docs">Swagger UI</a> or <a href="/redoc">ReDoc</a> - API access for the server</li>
<li><a href="{{url_for('generate_pdbqts')}}">Generate PDBQTs</a> - Generate PDBQTs for your compounds or proteins</li>
<li><a href="{{url_for('editor')}}">Editor</a> - Simple Molecular Editor powered by Kekule.js</li>
<li><a href="{{ url_for('status')}}">Job Status</a> - Check the job status </li>
<li><a href="{{ url_for('visualise')}}">Visualise</a> - Molecular Viewer </li>
</ul>
<section>
<h2>Credits</h2>
<q>If I have seen further it is by standing on the shoulders of Giants.</q> - Sir Isaac Newton
<br>
This project would not have been possible without the following:
<br><br>
<h2><img src="{{url_for('static',filename='assets/pliplogo.svg')}}" width=100vw /> PLIP</h2>
<ul>
<li>PLIP is used for binding site analysis, interaction detection and visualisations.</li>
<li>PLIP is powered by <a href="https://www.pharm.ai">PharmAI.</a></li>
</ul>
<h2>AutoDock Vina</h2>
<ul>
<li>AutoDock Vina is an open-source program for doing molecular docking. It was designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab at The Scripps Research Institute.</li>
</ul>
<h2>PyMOL</h2>
<ul>
<li>PyMOL is used for generating visualisations of protein-ligand complexes</li>
<li>PyMOL is a user-sponsored molecular visualization system on an open-source foundation, maintained and distributed by <a href="https://www.schrodinger.com">Schrödinger.</a></li>
</ul>
</section>
<img src="{{url_for('static',filename='assets/workingInALaboratory.svg')}}" />
{% endblock %}
|
