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dc.contributor.authorNiinivehmas, Sanna
dc.date.accessioned2015-11-17T10:17:01Z
dc.date.available2015-11-17T10:17:01Z
dc.date.issued2015
dc.identifier.isbn978-951-39-6382-8
dc.identifier.otheroai:jykdok.linneanet.fi:1504131
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/47695
dc.format.extent1 verkkoaineisto (79 sivua)
dc.language.isoeng
dc.publisherUniversity of Jyväskylä
dc.relation.ispartofseriesJyväskylä studies in biological and environmental science
dc.relation.haspart<b> Article I:</b> 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. <i>Journal of Chemical Information and Modeling 51: 1353-1363.</i> <a href=" http://dx.doi.org/ 10.1021/ci1004527 "> DOI: 10.1021/ci1004527 <a/>
dc.relation.haspart<b> Article II:</b> Niinivehmas S.P.*, Manivannan E.*, Rauhamäki S., Huuskonen J. & Pentikäinen O.T. 2016. Identification of estrogen receptor α ligands with virtual screening techniques. <i>Journal of Molecular Graphics and Modelling 64, March, 30–39</i><a href=" http://dx.doi.org/ 10.1016/j.jmgm.2015.12.006 "> DOI: 10.1016/j.jmgm.2015.12.006 <a/>
dc.relation.haspart<b> Article III:</b> Niinivehmas S.P., Salokas K., Lätti S., Raunio H. & Pentikäinen O.T. 2015. Ultrafast protein structure-based virtual screening with Panther. <i>Journal of Computer-Aided Molecular Design 10: 989-1006.</i> <a href=" http://dx.doi.org/ 10.1007/s10822-015-9870-3 "> DOI: 10.1007/s10822-015-9870-3 <a/>
dc.relation.haspart<b> Article IV:</b> Virtanen S.*, Niinivehmas S.P.* & Pentikäinen O.T. 2015. Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening. <i>Journal of Molecular Graphics and Modelling 62 (November) 203-318</i><a href=" http://dx.doi.org/ 10.1016/j.jmgm.2015.10.012 ">. DOI:10.1016/j.jmgm.2015.10.012 <a/>.
dc.relation.haspart<b> Article V:</b> Niinivehmas S.P. & Pentikäinen O.T. 2015. Reliability of virtual screening methods in prediction of PDE4B-inhibitor activity. <i>Current Drug Discovery Technologies 12: 117-26. </i><a href=" http://dx.doi.org/ 10.2174/1570163812666150702123018"> DOI: 10.2174/1570163812666150702123018 <a/>
dc.relation.haspart<b> Article VI:</b> Sergelius C., Niinivehmas S., Maula T., Kurita M., Yamaguchi S., Yamamoto T., Katsumura S., Pentikäinen O.T. & Slotte J.P. 2012. Structure-activity relationship of sphingomyelin analogs with sphingomyelinase from Bacillus cereus.<i> Biochimica et Biophysica Acta 1818: 474-480. </i><a href=" http://dx.doi.org/ 10.1016/j.bbamem.2011.10.013"> DOI: 10.1016/j.bbamem.2011.10.013 <a/>
dc.relation.isversionofJulkaistu myös painettuna.
dc.subject.othervirtuaaliseulonta
dc.subject.otherbinding free energy
dc.subject.othercomputational drug discovery
dc.subject.othermolecular docking
dc.subject.othermolecular dynamics
dc.subject.othernegative image-based screening
dc.subject.othervirtual screening
dc.titleComputational studies of biomolecular screening and interactions
dc.typeDiss.fi
dc.identifier.urnURN:ISBN:978-951-39-6382-8
dc.type.dcmitypeTexten
dc.type.ontasotVäitöskirjafi
dc.type.ontasotDoctoral dissertationen
dc.contributor.tiedekuntaMatemaattis-luonnontieteellinen tiedekuntafi
dc.contributor.yliopistoUniversity of Jyväskyläen
dc.contributor.yliopistoJyväskylän yliopistofi
dc.contributor.oppiaineSolu- ja molekyylibiologiafi
dc.relation.issn1456-9701
dc.relation.numberinseries308
dc.rights.accesslevelopenAccessfi
dc.subject.ysolaskennallinen kemia
dc.subject.ysolääkekemia
dc.subject.ysobiomolekyylit
dc.subject.ysoligandit
dc.subject.ysoproteiinit
dc.subject.ysokemialliset sidokset
dc.subject.ysolääkeaineet
dc.subject.ysolääkesuunnittelu
dc.subject.ysoseulonta
dc.subject.ysotietokannat


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