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=

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.