Structure-based Virtual Screening Approaches in Kinase-directed Drug Discovery.

Abstract:

:Protein kinases are one of the most targeted protein families in current drug discovery pipelines. They are implicated in many oncological, inflammatory, CNS-related and other clinical indications. Virtual screening is a computational technique with a diverse set of available tools that has been shown many times to provide novel starting points for kinase-directed drug discovery. This review starts with a concise overview of the function, structural features and inhibitory mechanisms of protein kinases. In addition to briefly reviewing the practical aspects of structure-based virtual screenings, we discuss several case studies to illustrate the state of the art in the virtual screening for type I, type II, allosteric (type III-V) and covalent (type VI) kinase inhibitors. With this review, we strive to provide a summary of the latest advances in the structure-based discovery of novel kinase inhibitors, as well as a practical tool to anyone who wishes to embark on such an endeavor.

journal_name

Curr Top Med Chem

authors

Bajusz D,Ferenczy GG,Keseru GM

doi

10.2174/1568026617666170224121313

subject

Has Abstract

pub_date

2017-01-01 00:00:00

pages

2235-2259

issue

20

eissn

1568-0266

issn

1873-4294

pii

CTMC-EPUB-81990

journal_volume

17

pub_type

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