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Design, Selection, and Evaluation of a General Kinase‐Focused Library
Author(s) -
Decornez Hélène,
GulyásForró Anna,
Papp Ákos,
Szabó Miklós,
Sármay Gabriella,
Hajdú István,
Cseh Sándor,
Dormán György,
Kitchen Douglas B.
Publication year - 2009
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200900164
Subject(s) - selection (genetic algorithm) , computer science , set (abstract data type) , virtual screening , information retrieval , kinase , chemical library , computational biology , drug discovery , world wide web , bioinformatics , biology , small molecule , artificial intelligence , genetics , programming language
The protein kinase family is an attractive target for new therapies, and compound libraries focused toward kinases have become important starting points in screening campaigns. Herein we report an integrated procedure that combines a 2D ligand‐based selection procedure with 3D structure‐based virtual screening to provide a tool to select target‐family‐focused compound sets. We evaluated the resulting selection by testing a small set of compounds in a kinase inhibition assay.