Identification of estrogen receptor α ligands with virtual screening techniques
Niinivehmas, S., Manivannan, E., Rauhamäki, S., Huuskonen, J., & Pentikäinen, O. (2016). Identification of estrogen receptor α ligands with virtual screening techniques. Journal of Molecular Graphics and Modelling, 64(March), 30-39. https://doi.org/10.1016/j.jmgm.2015.12.006
Julkaistu sarjassa
Journal of Molecular Graphics and ModellingTekijät
Päivämäärä
2016Oppiaine
Solu- ja molekyylibiologiaOrgaaninen kemiaNanoscience CenterCell and Molecular BiologyOrganic ChemistryNanoscience CenterTekijänoikeudet
© 2015 Elsevier Inc. This is a preprint version of an article whose final and definitive form has been published by Elsevier.
Utilization of computer-aided molecular discovery methods in virtual screening (VS) is a cost-effective approach to identify novel bioactive small molecules. Unfortunately, no universal VS strategy can guarantee high hit rates for all biological targets, but each target requires distinct, fine-tuned solutions. Here, we have studied in retrospective manner the effectiveness and usefulness of common pharmacophore hypothesis, molecular docking and negative image-based screening as potential VS tools for a widely applied drug discovery target, estrogen receptor α (ERα). The comparison of the methods helps to demonstrate the differences in their ability to identify active molecules. For example, structure-based methods identified an already known active ligand from the widely-used bechmarking decoy molecule set. Although prospective VS against one commercially available database with around 100,000 drug-like molecules did not retrieve many testworthy hits, one novel hit molecule with pIC50 value of 6.6, was identified. Furthermore, our small in-house compound collection of easy-to-synthesize molecules was virtually screened against ERα, yielding to five hit candidates, which were found to be active in vitro having pIC50 values from 5.5 to 6.5.
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Julkaisija
Elsevier Inc.; Molecular Graphics and Modelling SocietyISSN Hae Julkaisufoorumista
1093-3263Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/25456390
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