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Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design.

Abstract：

:Modern rational drug design not only deals with the search for ligands binding to interesting and promising validated targets but also aims to identify the function and ligands of yet uncharacterized proteins having impact on different diseases. Additionally, it contributes to the design of inhibitors with distinct selectivity patterns and the prediction of possible off-target effects. The identification of similarities between binding sites of various proteins is a useful approach to cope with those challenges. The main scope of this perspective is to describe applications of different protein binding site comparison approaches to outline their applicability and impact on molecular design. The article deals with various substantial application domains and provides some outstanding examples to show how various binding site comparison methods can be applied to promote in silico drug design workflows. In addition, we will also briefly introduce the fundamental principles of different protein binding site comparison methods.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Ehrt C,Brinkjost T,Koch O

doi

10.1021/acs.jmedchem.6b00078

subject

Has Abstract

pub_date

2016-05-12 00:00:00

pages

4121-51

issue

9

eissn

0022-2623

issn

1520-4804

journal_volume

59

pub_type

杂志文章

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