In Silico Design of Protein Kinase Inhibitors: Successes and Failures

ISSN: 1875-5992 (Online)
ISSN: 1871-5206 (Print)

Volume 17, 14 Issues, 2017

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Anti-Cancer Agents in Medicinal Chemistry

Formerly: Current Medicinal Chemistry - Anti-Cancer Agents

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  • 27th of 59 in Chemistry, Medicinal

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Michelle Prudhomme
Institut de Chimie de Clermont-Ferrand
Université Clermont Auvergne

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In Silico Design of Protein Kinase Inhibitors: Successes and Failures

Anti-Cancer Agents in Medicinal Chemistry, 7(2): 171-188.

Author(s): Galina G. Dubinina, Oleksandr O. Chupryna, Maxim O. Platonov, Petro O. Borisko, Galina V. Ostrovska, Andriy O. Tolmachov and Alexander A Shtil.

Affiliation: Kiev National University,ChemBio Center, 6 Sosury Str., Kiev 02090, Ukraine.


Protein kinases are among the most exploited targets in modern drug discovery due to key roles these enzymes play in human diseases including cancer. The in silico approach, an important part of rational design of protein kinase inhibitors, is founded on vast information about 3D structures of these enzymes. This review summarizes general structural features of the kinase inhibitors and the studies applied toward a large scale chemical database for virtual screening. Analyzed are the ways of validating the modern docking tools and their combinations with different scoring functions. In particular, we discuss the kinase flexibility as a reason for failures of the docking procedure. Finally, evidence is provided for the main patterns of kinase-inhibitor interactions and creation of the hinge-region-directed 2D filters.


Protein kinase inhibitors, in silico analysis, receptor based approach, docking, scoring.

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Article Details

Volume: 7
Issue Number: 2
First Page: 171
Last Page: 188
Page Count: 18
DOI: 10.2174/187152007780058704
Price: $58
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