Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web

Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web

Protein tunnels are essential in transporting small molecules into the active sites of enzymes. Tunnels' geometrical and physico-chemical properties influence the transport process. The tunnels are attractive hot spots for protein engineering and drug development. However, studying the ligand b...

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Bibliographic Details
Main Authors: Milos Musil, Andrej Jezik, Marie Jankujova, Jan Stourac, Jakub Galgonek, Saltuk Mustafa Eyrilmez, Jiri Vondrasek, Jiri Damborsky, David Bednar
Format: Article
Language:English
Published: Elsevier 2022-01-01
Series:Computational and Structural Biotechnology Journal
Subjects:
Caver
CaverDock
FDA-approved drug
Channel
Tunnel
Virtual screening
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037022005244

Internet

http://www.sciencedirect.com/science/article/pii/S2001037022005244

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