原创力文档discovery of lrrk2 inhibitors by using an ensemble of virtual screening methods：（体内基因lrrk2的发现抑制剂通过使用一个虚拟筛选方法）.pdfVIP
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discovery of lrrk2 inhibitors by using an ensemble of virtual screening methods：（体内基因lrrk2的发现抑制剂通过使用一个虚拟筛选方法）
Bioorganic Medicinal Chemistry Letters 27 (2017) 2520–2527
Contents lists available at ScienceDirect
Bioorganic Medicinal Chemistry Letters
journal homepage: www.else /locate/bmcl
Discovery of LRRK2 inhibitors by using an ensemble of virtual screening
methods
Emanuela Gancia ⇑, Marcel De Groot a, Brenda Burton, David E. Clark
Charles River, 7-9 Spire Green Centre, Flex Meadow, Harlow, Essex CM19 5TR, United Kingdom
a r t i c l e i n f o a b s t r a c t
Article history: In this paper, we present the results of a ligand- and structure-based virtual screen targeting LRRK2, a
Received 12 January 2017 kinase that has been implicated in Parkinson’s disease. For the ligand-based virtual screen, the structures
Revised 29 March 2017 of 12 competitor compounds were used as queries for a variety of 2D and 3D searches. The structure-
Accepted 31 March 2017
based virtual screen relied on homology models of LRRK2, as no X-ray structure is currently available
Available online 2 April 2017
in the public domain. From the virtual screening, 662 compounds were purchased, of which 35 showed
IC50 values below 10 lM in wild-type and/or mutant LRRK2 (a hit rate of 5.3%). Of these 35 hits, four were
Keywords:
deemed to have potential for medicinal chemistry follow-up.
LRRK2
2017 The Authors. Published by Elsevier Ltd. This is an open access article under
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