| dc.contributor.author | Niinivehmas, Sanna | |
| dc.date.accessioned | 2015-11-17T10:17:01Z | |
| dc.date.available | 2015-11-17T10:17:01Z | |
| dc.date.issued | 2015 | |
| dc.identifier.isbn | 978-951-39-6382-8 | |
| dc.identifier.other | oai:jykdok.linneanet.fi:1504131 | |
| dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/47695 | |
| dc.format.extent | 1 verkkoaineisto (79 sivua) | |
| dc.language.iso | eng | |
| dc.publisher | University of Jyväskylä | |
| dc.relation.ispartofseries | Jyväskylä 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.isversionof | Julkaistu myös painettuna. | |
| dc.subject.other | virtuaaliseulonta | |
| dc.subject.other | binding free energy | |
| dc.subject.other | computational drug discovery | |
| dc.subject.other | molecular docking | |
| dc.subject.other | molecular dynamics | |
| dc.subject.other | negative image-based screening | |
| dc.subject.other | virtual screening | |
| dc.title | Computational studies of biomolecular screening and interactions | |
| dc.type | Diss. | |
| dc.identifier.urn | URN:ISBN:978-951-39-6382-8 | |
| dc.type.dcmitype | Text | en |
| dc.type.ontasot | Väitöskirja | fi |
| dc.type.ontasot | Doctoral dissertation | en |
| dc.contributor.tiedekunta | Matemaattis-luonnontieteellinen tiedekunta | fi |
| dc.contributor.yliopisto | University of Jyväskylä | en |
| dc.contributor.yliopisto | Jyväskylän yliopisto | fi |
| dc.contributor.oppiaine | Solu- ja molekyylibiologia | fi |
| dc.relation.issn | 1456-9701 | |
| dc.relation.numberinseries | 308 | |
| dc.rights.accesslevel | openAccess | fi |
| dc.subject.yso | laskennallinen kemia | |
| dc.subject.yso | lääkekemia | |
| dc.subject.yso | biomolekyylit | |
| dc.subject.yso | ligandit | |
| dc.subject.yso | proteiinit | |
| dc.subject.yso | kemialliset sidokset | |
| dc.subject.yso | lääkeaineet | |
| dc.subject.yso | lääkesuunnittelu | |
| dc.subject.yso | seulonta | |
| dc.subject.yso | tietokannat | |
