From 4e2aea92077ccbf3873b02df4c5f4a275cd80873 Mon Sep 17 00:00:00 2001 From: Navan Chauhan Date: Sat, 19 Sep 2020 17:09:45 +0530 Subject: added more info and references --- app/templates/about.html | 25 ++++++++++++++++++++----- 1 file changed, 20 insertions(+), 5 deletions(-) (limited to 'app/templates/about.html') diff --git a/app/templates/about.html b/app/templates/about.html index c360003..7c7a805 100644 --- a/app/templates/about.html +++ b/app/templates/about.html @@ -3,11 +3,26 @@ {% block main %}

About Curie Web

Curie Web is a web interface for my private Python Library called "Curie", with some aditional superpowers.

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Dock and Report

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This module uses AutoDock Vina to perform molecular docking on the specified molecular docking. It then uses PyMOL - to create high quality ray-traced visualisations. After finding and tabulating protein ligand interactions using PLIP, - it creates a PDF and emails you the report ( Along with supporting files )

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Docking

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This section deals with Molecular Docking and protein-ligand interactions. It uses AutoDock Vina[1] for docking, PyMOL[2] for visualisations, and PLIP[3] for interactions and binding site detection.

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Drug Designing

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LSTM based on GitHub Code [4] which is based on the paper [5]

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Research

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Quick Searches for PubMed and PubChem are powered by their respective APIs. Qrious app is written in SwiftUI and uses the FigShare API along with a pre-trained BERT[6] model.

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References

+ [1] O. Trott, A. J. OlsonAutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading, Journal of Computational Chemistry 31 (2010) 455-461 +
+ [2] Schrödinger, LLC The PyMOL Molecular Graphics System, Version 2.0 +
+ [3] Salentin et al. (2015) PLIP: fully automated protein-ligand interaction profiler. Nucl. Acids Res. (1 July 2015) 43 (W1): W443-W447 +
+ [4] +
+ [5] +
+ [6] T. Wolf et al. HuggingFace's Transformers: State-of-the-art Natural Language Processing +