Virtual screening : development of a novel structure-based method
Julkaistu sarjassa
Jyväskylä studies in biological and environmental scienceTekijät
Päivämäärä
2013Oppiaine
Solu- ja molekyylibiologiaJulkaisija
University of JyväskyläISBN
978-951-39-5341-6ISSN Hae Julkaisufoorumista
1456-9701Julkaisuun sisältyy osajulkaisuja
- Artikkeli I: Virtanen S.I. & Pentikäinen O.T. 2010. Efficient virtual screening using multiple protein structures described as negative images of the ligandbinding site. Journal of Chemical Information and Modeling 50: 1005–1011. DOI: 10.1021/ci100121c
- Artikkeli II: Niinivehmas S.P., Virtanen S.I., Lehtonen J.V., Postila P.A. & Pentikäinen O.T. 2011. Comparison of virtual high-throughput screening methods for the identification of phosphodiesterase-5 inhibitors. Journal of Chemical Information and Modeling 51: 1353–1363. DOI: 10.1021/ci1004527
- Artikkeli III: Virtanen S.I., Niinivehmas S.P., Pentikäinen O.T. 2015. Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening. 62, (November) 303–318 DOI: 10.1016/j.jmgm.2015.10.012
Asiasanat
virtuaaliseulonta lääkeaihiot lääkeainekehitys rakennepohjaiset menetelmät laskennalliset menetelmät ligandipohjaiset menetelmät molekyylidynamiikka molekyylimekaniikka computational drug discovery binding free energy negative image-based screening molecular dynamics virtual screening lääkesuunnittelu ligandit
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Computational studies of biomolecular screening and interactions
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Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers
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Jokinen, Elmeri M.; Postila, Pekka A.; Ahinko, Mira; Niinivehmas, Sanna; Pentikäinen, Olli T. (Wiley-Blackwell Publishing, Inc., 2019)A novel virtual screening methodology called fragment‐ and negative image‐based (F‐NiB) screening is introduced and tested experimentally using phosphodiesterase 10A (PDE10A) as a case study. Potent PDE10A‐specific ...
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