In:
Molecular Informatics, Wiley, Vol. 37, No. 5 ( 2018-05)
Abstract:
Protocols for the design of kinase‐focused compound libraries are presented. Kinase‐focused compound libraries can be differentiated based on the design goal. Depending on whether the library should be a discovery library specific for one particular kinase, a general discovery library for multiple distinct kinase projects, or even phenotypic screening, there exists today a variety of in silico methods to design candidate compound libraries. We address the following scenarios: 1) Datamining of SAR databases and kinase focused vendor catalogues; 2) Predictions and virtual screening; 3) Structure‐based design of combinatorial kinase inhibitors; 4) Design of covalent kinase inhibitors; 5) Design of macrocyclic kinase inhibitors; and 6) Design of allosteric kinase inhibitors and activators.
Type of Medium:
Online Resource
ISSN:
1868-1743
,
1868-1751
DOI:
10.1002/minf.201700119
Language:
English
Publisher:
Wiley
Publication Date:
2018
detail.hit.zdb_id:
2537668-8
SSG:
15,3
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