Melanin koncentraló hormon receptor-1 (MCHR1) antagonista fókuszalt könyvtar kivâlasztâsa es in vitro biológiai szürése AequoScreen® esszével

Translated title of the contribution: Selection of a mélanine concentrating hormone receptor-1 (MCHR1) antagonists' focused library and its biological screening with AequoScreen®

Flachner Beâta, Hajdü Istvân, Dobi Krisztina, Lôrincz Zsolt, Cseh Sândor, Dormân György

Research output: Contribution to journalArticle

Abstract

Target focused libraries can be rapidly selected by 2D virtual screening methods from multimillion compounds' repositories if structures of active compounds are available. In the present study a multi-step virtual and in vitro screening cascade is reported to select Melanin Concentrating Hormone Receptor-1 (MCHR1) antagonists. The 2D similarity search combined with physico-chemical parameter filtering is suitable for selecting candidates from multimillion compounds' repository. The seeds of the first round virtual screening were collected from the literature and commercial databases, while the seeds of the second round were the hits of the first round. In vitro screening underlined the efficiency of our approach, as in the second screening round the hit rate (8.6 %) significantly improved compared to the first round (1.9%), reaching the antagonist activity even below 10 nM.

Original languageHungarian
Pages (from-to)71-87
Number of pages17
JournalActa pharmaceutica Hungarica
Volume83
Issue number3
Publication statusPublished - 2013

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ASJC Scopus subject areas

  • Pharmaceutical Science

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