AUTHOR=Gagic Zarko , Ruzic Dusan , Djokovic Nemanja , Djikic Teodora , Nikolic Katarina 

TITLE=In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

JOURNAL=Frontiers in Chemistry

VOLUME=7

YEAR=2020

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00873

DOI=10.3389/fchem.2019.00873

ISSN=2296-2646

ABSTRACT=<p>Rational drug design implies usage of molecular modeling techniques such as pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to explain the activity of biomolecules, define molecular determinants for interaction with the drug target, and design more efficient drug candidates. Kinases play an essential role in cell function and therefore are extensively studied targets in drug design and discovery. Kinase inhibitors are clinically very important and widely used antineoplastic drugs. In this review, computational methods used in rational drug design of kinase inhibitors are discussed and compared, considering some representative case studies.</p>