Virtual screening : development of a novel structure-based method
Publisher
University of JyväskyläISBN
978-951-39-5341-6ISSN Search the Publication Forum
1456-9701Contains publications
- 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
Keywords
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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