blob: 1a08bafa49cba3ed3144b49ceedd26d60280db29 (
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
60
61
62
63
64
65
66
67
68
|
{% extends 'base.html' %}
{% set active_page = "home" %}
{% block main %}
<h2>Version 1.0: Albus</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>Dock and Generate Reports</h3>
<ul>
<li><a href="{{ url_for('dock_manual') }}">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_automatic') }}">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>Research</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><a href="https://github.com/navanchauhan/Qrious">Qrious App</a> (v0.1) - 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>Analyse (Beta)</h3>
<ul>
<li><a href="{{ url_for('propalert') }}">Chemical Properties and Alerts</a> - Find Chemical properties and check structure for alerts.</li>
<li><a href="#">Druggability</a> - Classify druggability of a compound using a ML Model.</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 / Results</a> - Check the job status and view the results</li>
<li><a href="{{ url_for('visualise')}}">Visualise</a> - Molecular Viewer </li>
</ul>
<section>
<h2>Credits</h2>
<blockquote class="blockquote">
<q class="mb-0">If I have seen further it is by standing on the shoulders of Giants.</q>
<footer class="blockquote-footer">Sir Isaac Newton in <cite title="Source Title"> Letter from Sir Isaac Newton to Robert Hooke</cite></footer>
</blockquote>
This project would not have been possible without the following:
<br><br>
<h2><img src="{{url_for('static',filename='assets/pliplogo.svg')}}" alt="Logo of PLIP" 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')}}" alt="Scientist working in a laboratory" />
{% endblock %}
|
