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Publications 2009 2019

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Article

Cartography of rhodopsin-like G protein-coupled receptors across vertebrate genomes

Rinne, M., Tanoli, Z-U-R., Khan, A. & Xhaard, H., 7 May 2019, In : Scientific Reports. 9, 16 p., 7058.

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Determinants of Orexin Receptor Binding and Activation—A Molecular Dynamics Study

Karhu, L., Magarkar, A., Bunker, A. & Xhaard, H., 28 Mar 2019, In : Journal of Physical Chemistry B. 123, 12, p. 2609-2622 14 p.

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2018

Adenosine analogs bearing phosphate isosteres as human MDO1 ligands

Zhang, Y., Jumppanen, A. M., Maksimainen, M. M., Auno, A. S., Awol, Z., Ghemtio, L., Venkannagari, H., Lehtiö, L., Yli-Kauhaluoma, J., Xhaard, H. & Boije af Gennäs, G., 1 May 2018, In : Bioorganic & Medicinal Chemistry. 26, 8, p. 1588-1597 10 p.

Research output: Contribution to journalArticleScientificpeer-review

Azulene-based compounds for targeting orexin receptors

Leino, T. O., Turku, A., Yli-Kauhaluoma, J. T., Kukkonen, J. P., Xhaard, H. & Wallén, E. A. A., 5 Sep 2018, In : European Journal of Medicinal Chemistry. 157, p. 88-100 13 p.

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Pharmacological characterization of the orexin/hypocretin receptor agonist Nag 26

Rinne, M. K., Leino, T. O., Turku, A., Turunen, P. M., Steynen, Y., Xhaard, H., Wallen, E. A. A. & Kukkonen, J. P., 15 Oct 2018, In : European Journal of Pharmacology. 837, p. 137-144 8 p.

Research output: Contribution to journalArticleScientificpeer-review

Predictive classification models and targets identification for betulin derivatives as Leishmania donovani inhibitors

Zhang, Y., Xhaard, H. & Ghemtio, L., 17 Aug 2018, In : Journal of Cheminformatics. 10, 16 p., 40.

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Stapled truncated orexin peptides as orexin receptor agonists

Karhu, L., Weisell, J., Turunen, P. M., Leino, T. O., Pätsi, H., Xhaard, H., Kukkonen, J. P. & Wallén, E. A. A., Apr 2018, In : Peptides. 102, p. 54-60 7 p.

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Synthesis of 7β-hydroxy-8-ketone opioid derivatives with antagonist activity at mu- and delta-opioid receptors

Ahonen, T. J., Rinne, M., Grutschreiber, P., Mätlik, K., Airavaara, M., Schaarschmidt, D., Lang, H., Reiss, D., Xhaard, H., Gaveriaux-Ruff, C., Yli-Kauhaluoma, J. & Moreira, V. M., 10 May 2018, In : European Journal of Medicinal Chemistry. 151, p. 495-507 13 p.

Research output: Contribution to journalArticleScientificpeer-review

2017

A structure-activity relationship study of ABCC2 inhibitors

Wissel, G., Deng, F., Kudryavtsev, P., Ghemtio, L., Wipf, P., Xhaard, H. & Kidron, H., 30 May 2017, In : European Journal of Pharmaceutical Sciences. 103, p. 60-69 10 p.

Research output: Contribution to journalArticleScientificpeer-review

Characterization of Ionizable Groups' Environments in Proteins and Protein-Ligand Complexes through a Statistical Analysis of the Protein Data Bank

Borrel, A., Camproux, A. & Xhaard, H. G. M., 2017, In : ACS Omega. 2, 10, p. 7359-7374 16 p.

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Structural Isosteres of Phosphate Groups in the Protein Data Bank

Zhang, Y., Borrel, A., Ghemtio, L., Regad, L., Boije af Gennäs, G., Camproux, A-C., Yli-Kauhaluoma, J. & Xhaard, H., Mar 2017, In : Journal of Chemical Information and Modeling. 57, 3, p. 499-516 18 p.

Research output: Contribution to journalArticleScientificpeer-review

2016

IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data

Legehar, A., Xhaard, H. & Ghemtio, L., 14 Jun 2016, In : Journal of Cheminformatics. 8, 11 p., 33.

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Pharmacophore Model To Discover OX1 and OX2 Orexin Receptor Ligands

Turku, A., Borrel, A., Leino, T. O., Karhu, L., Kukkonen, J. P. & Xhaard, H., 22 Sep 2016, In : Journal of Medicinal Chemistry. 59, 18, p. 8263-8275 13 p.

Research output: Contribution to journalArticleScientificpeer-review

Predictive proteochemometric models for kinases derived from 3D protein field-based descriptors

Subramanian, V., Prusis, P., Xhaard, H. & Wohlfahrt, G., 2016, In : MedChemComm. 7, 5, p. 1007-1015 9 p.

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Pyrofosfaatti lääketieteessä

Goldman, A., Boije af Gennäs, P. G., Xhaard, H. G. M., Meri, S. K. & Yli-Kauhaluoma, J. T., 2016, In : Duodecim. 132, 12, p. 1111-1117 7 p.

Research output: Contribution to journalArticleScientificpeer-review

2015

Exploring the structure-activity relationships of ABCC2 modulators using a screening approach

Wissel, G., Kudryavtsev, P., Ghemtio, L., Tammela, P., Wipf, P., Yliperttula, M., Finel, M., Urtti, A., Kidron, H. & Xhaard, H., 2015, In : Bioorganic & Medicinal Chemistry. 23, 13, p. 3513-3525 13 p.

Research output: Contribution to journalArticleScientificpeer-review

Integrated in vitro - in silico screening strategy for the discovery of antibacterial compounds

Nybond, S., Ghemtio, L., Nawrot, D., Karp, M., Xhaard, H. & Tammela, P., 2015, In : Assay and drug development technologies. 13, 1, p. 25-33 9 p.

Research output: Contribution to journalArticleScientificpeer-review

Modeling of the OX1R-orexin-A complex suggests two alternative binding modes

Karhu, L., Turku, A. & Xhaard, H., 9 May 2015, In : BMC Structural Biology. 15, 17 p., 9.

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Oreksiini-A:n kaksi vaihtoehtoista sitoutumistapaa OX1-reseptoriin

Karhu, L., Turku, A. & Xhaard, H., 2015, In : Dosis. 31, 4, p. 258-270 13 p.

Research output: Contribution to journalArticleScientific

Pock Drug: A Model for Predicting Pocket Druggability That Overcomes Pocket Estimation Uncertainties

Borrel, A., Regad, L., Xhaard, H., Petitjean, M. & Camproux, A-C., Apr 2015, In : Journal of Chemical Information and Modeling. 55, 4, p. 882-895 14 p.

Research output: Contribution to journalArticleScientificpeer-review

2014

3i Medicinal Chemistry (part of the 3i Regeneration Consortium): Katsaus farmasian tutkimukseen Suomessa: Lääkekehitys ja -tutkimus

Yli-Kauhaluoma, J., Aumuller, I., Boije af Gennäs, G., Subramanian, V. & Xhaard, H., 2014, In : Dosis. 30, 3, p. 224 1 p.

Research output: Contribution to journalArticleProfessional

Nostosins, Trypsin Inhibitors Isolated from the Terrestrial Cyanobacterium Nostoc sp Strain FSN

Liu, L., Jokela, J., Wahlsten, M., Nowruzi, B., Permi, P., Zhang, Y. Z., Xhaard, H., Fewer, D. P. & Sivonen, K., Aug 2014, In : Journal of Natural Products. 77, 8, p. 1784-1790 7 p.

Research output: Contribution to journalArticleScientificpeer-review

OX1 and OX2 orexin/hypocretin receptor pharmacogenetics

Thompson, M. D., Xhaard, H., Sakurai, T., Rainero, I. & Kukkonen, J. P., 6 May 2014, In : Frontiers in Neuroscience. 8, 12 p., 57.

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SVM Classification and CoMSIA Modeling of UGT1A6 Interacting Molecules

Ghemtio, L., Soikkeli, A., Yliperttula, M., Hirvonen, J., Finel, M. & Xhaard, H., Apr 2014, In : Journal of Chemical Information and Modeling. 54, 4, p. 1011-1026 16 p.

Research output: Contribution to journalArticleScientificpeer-review

2013

Applying Linear and Non-Linear Methods for Parallel Prediction of Volume of Distribution and Fraction of Unbound Drug

del Amo, E. M., Ghemtio, L., Xhaard, H., Yliperttula, M., Urtti, A. & Kidron, H., 7 Oct 2013, In : PLoS One. 8, 10, 12 p., e74758.

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Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based Proteochemometrics

Subramanian, V., Prusis, P., Pietilä, L-O., Xhaard, H. & Wohlfahrt, G., Nov 2013, In : Journal of Chemical Information and Modeling. 53, 11, p. 3021-3030 10 p.

Research output: Contribution to journalArticleScientificpeer-review

2012

High-throughput screening with a miniaturized radioligand competition assay identifies new modulators of human alpha(2)-adrenoceptors

Fallarero, A., Pohjanoksa, K., Wissel, G., Parkkisenniemi-Kinnunen, U-M., Xhaard, H., Scheinin, M. & Vuorela, P., 18 Dec 2012, In : European Journal of Pharmaceutical Sciences. 47, 5, p. 941-951 11 p.

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Impact of probe compound in MRP2 vesicular transport assays

Kidron, H., Wissel, G., Manevski, N., Hakli, M., Ketola, R. A., Finel, M., Yliperttula, M., Xhaard, H. & Urtti, A., 12 May 2012, In : European Journal of Pharmaceutical Sciences. 46, 1-2, p. 100-105 6 p.

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Study of Interaction Between PEG Carrier and Three Relevant Drug Molecules: Piroxicam, Paclitaxel, and Hematoporphyrin

Li, Y-C., Rissanen, S., Stepniewski, M., Cramariuc, O., Róg, T., Mirza, S., Xhaard, H., Wytrwal, M., Kepczynski, M. & Bunker, A., 15 May 2012, In : Journal of Physical Chemistry B. 116, 24, p. 7334-7341

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Systematic Structure-Activity Study on Potential Chaperone Lead Compounds for Acid α-Glucosidase

Bruckmann, C., Repo, H., Kuokkanen, E., Xhaard, H. & Heikinheimo, P., 11 Sep 2012, In : ChemMedChem : chemistry enabling drug discovery.. 7, 11, p. 1943-1953 11 p.

Research output: Contribution to journalArticleScientificpeer-review

2011

Involvement of the first transmembrane segment of human α(2) -adrenoceptors in the subtype-selective binding of chlorpromazine, spiperone and spiroxatrine.

Laurila, J. M. M., Wissel, G., Xhaard, H., Ruuskanen, J. O., Johnson, M. S. & Scheinin, M., 2011, In : British Journal of Pharmacology. 164, 5, p. 1558-1572

Research output: Contribution to journalArticleScientificpeer-review

Status and challenges in structure-based drug discovery for G protein-coupled receptors

Xhaard, H., 2011, In : European pharmaceutical review.. 16, 6, p. 24-27 4 p.

Research output: Contribution to journalArticleScientific

Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment

Kufareva, I., Rueda, M., Katritch, V., Stevens, R. C., Abagyan, R., GPCR Dock 2010 Participants & Xhaard, H., 2011, In : Structure. 19, 8, p. 1108-1126 19 p.

Research output: Contribution to journalArticleScientificpeer-review

Stereoselective synthesis of (3-aminodecahydro-1,4-methanonaphthalen-2-yl) methanols targeted to the C1 domain of protein kinase C

Kiriazis, A., Boije af Gennäs, G., Talman, V., Ekokoski, E., Ruotsalainen, T., Kylänlahti, I., Rüffer, T., Wissel, G., Xhaard, H., Lang, H., Tuominen, R. K. & Yli-Kauhaluoma, J., 11 Nov 2011, In : Tetrahedron. 67, 45, p. 8665-8670 6 p.

Research output: Contribution to journalArticleScientificpeer-review

2009

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

GPCR Dock 2008 participants, 2009, In : Nature reviews. Drug discovery. 8, 6, p. 455-463 9 p.

Research output: Contribution to journalArticleScientificpeer-review

Screening of Various Hormone-Sensitive Lipase Inhibitors as Endocannabinoid-Hydrolyzing Enzyme Inhibitors

Minkkilä, A., Savinainen, J. R., Käsnänen, H., Xhaard, H., Nevalainen, T., Laitinen, J. T., Poso, A., Leppänen, J. & Saario, S. M., Aug 2009, In : ChemMedChem : chemistry enabling drug discovery.. 4, 8, p. 1253-1259 7 p.

Research output: Contribution to journalArticleScientificpeer-review