AI Article Synopsis
- The paper discusses a virtual screening process aimed at identifying potential inhibitors for LRRK2, a kinase linked to Parkinson's disease.
- Two screening approaches were used: a ligand-based method using structures of competitor compounds, and a structure-based method using homology models of LRRK2 due to the unavailability of its X-ray structure.
- Out of 662 compounds screened, 35 were found to have promising activity (IC values below 10μM), with four identified as having potential for further medicinal chemistry development.
Article 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 IC 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.
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| http://dx.doi.org/10.1016/j.bmcl.2017.03.098 | DOI Listing |
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