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About Curie Web

Docking

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.

Drug Designing

LSTM based on @topazape's LSTM_Chem[4], a Tensorflow implementation of the paper Generative Recurrent Networks for De Novo Drug Design[5]

Research

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.

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] https://github.com/topazape/LSTM_Chem/
[5] A. Gupta et al. Mol. Inf. 2018, 37, 1700111.
[6] T. Wolf et al. HuggingFace's Transformers: State-of-the-art Natural Language Processing
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