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1 article(s) from Leelananda, Sumudu P.

Computational methods in drug discovery

Sumudu P. Leelananda and
Steffen Lindert

Beilstein J. Org. Chem. 2016, 12, 2694–2718, doi:10.3762/bjoc.12.267

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Graphical Abstract

Figure 1: Schematic representation of a computer-aided drug discovery (CADD) pipeline. CADD methods are broad...

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Figure 2: FDA approved drugs Saquinavir and Amprenavir for the treatment of HIV infections. (a) The structure...

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Figure 3: (a) The crystal structure showing the binding of Dorzolamide (orange) to carbonic anhydrase II (pur...

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Figure 4: The best ligand binding site identified by SiteHound in HIV-1 protease. The ligand binding pocket i...

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Figure 5: Binding mode prediction. The known inhibitor Dorzolamide is docked into Carbonic anhydrase II cryst...

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Figure 6: The molecular structure of Raltegravir. Raltegravir is an FDA approved drug used in the treatment o...

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Figure 7: An example alchemical thermodynamic cycle for a protein–ligand binding free energy calculation. The...

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Figure 8: Schematic diagram showing the steps involved in QSAR. Known drug molecule activity and descriptor d...

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Figure 9: A few drugs discovered with the help of ligand-based drug discovery tools. (a) Zolmitriptan: used a...

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Review

Published 12 Dec 2016

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