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Discovery of LRRK2 inhibitors by using an ensemble of virtual screening methods.

Abstract：

:In this paper, we present the results of a ligand- and structure-based virtual screen targeting LRRK2, a kinase that has been implicated in Parkinson's disease. For the ligand-based virtual screen, the structures of 12 competitor compounds were used as queries for a variety of 2D and 3D searches. The structure-based virtual screen relied on homology models of LRRK2, as no X-ray structure is currently available in the public domain. From the virtual screening, 662 compounds were purchased, of which 35 showed IC50 values below 10μM in wild-type and/or mutant LRRK2 (a hit rate of 5.3%). Of these 35 hits, four were deemed to have potential for medicinal chemistry follow-up.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Gancia E,De Groot M,Burton B,Clark DE

doi

10.1016/j.bmcl.2017.03.098

subject

Has Abstract

pub_date

2017-06-01 00:00:00

pages

2520-2527

issue

11

eissn

0960-894X

issn

1464-3405

pii

S0960-894X(17)30360-8

journal_volume

27

pub_type

杂志文章

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