Automated generation of turn mimetics: proof of concept study for the MC4 receptor |
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Authors: | Baber J Christian Lowe Richard Saunders John Feher Miklos |
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Institution: | Neurocrine Biosciences, 12790 El Camino Real, San Diego, CA 92130, USA. |
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Abstract: | An algorithm has been devised for the automatic design of peptide turn mimetics, particularly applicable to peptide-activated GPCRs. The method is based on flexible alignments using a new design paradigm and scoring system that aims to reduce the molecular weight of the compound and preferentially lead to drug like molecules. The process can be applied either as a de novo design or a virtual screening tool. Its use has been demonstrated by the design of novel double digit nanomolar ligands for the melanocortin 4 receptor (MC4). The method is, in principle, applicable to any type of receptor, including orphan receptors. |
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