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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
2002 2
2003 2
2004 2
2005 4
2006 5
2007 4
2008 5
2009 9
2010 5
2011 6
2012 4
2013 5
2014 5
2015 5
2016 2
2017 3
2018 5
2019 7
2020 6
2021 5
2022 9
2023 10
2024 6

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110 results

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Page 1
Structure-based discovery of conformationally selective inhibitors of the serotonin transporter.
Singh I, Seth A, Billesbølle CB, Braz J, Rodriguiz RM, Roy K, Bekele B, Craik V, Huang XP, Boytsov D, Pogorelov VM, Lak P, O'Donnell H, Sandtner W, Irwin JJ, Roth BL, Basbaum AI, Wetsel WC, Manglik A, Shoichet BK, Rudnick G. Singh I, et al. Among authors: irwin jj. Cell. 2023 May 11;186(10):2160-2175.e17. doi: 10.1016/j.cell.2023.04.010. Epub 2023 May 2. Cell. 2023. PMID: 37137306
Structure-based discovery of nonopioid analgesics acting through the α2A-adrenergic receptor.
Fink EA, Xu J, Hübner H, Braz JM, Seemann P, Avet C, Craik V, Weikert D, Schmidt MF, Webb CM, Tolmachova NA, Moroz YS, Huang XP, Kalyanaraman C, Gahbauer S, Chen G, Liu Z, Jacobson MP, Irwin JJ, Bouvier M, Du Y, Shoichet BK, Basbaum AI, Gmeiner P. Fink EA, et al. Among authors: irwin jj. Science. 2022 Sep 30;377(6614):eabn7065. doi: 10.1126/science.abn7065. Epub 2022 Sep 30. Science. 2022. PMID: 36173843 Free PMC article.
CT or Invasive Coronary Angiography in Stable Chest Pain.
DISCHARGE Trial Group; Maurovich-Horvat P, Bosserdt M, Kofoed KF, Rieckmann N, Benedek T, Donnelly P, Rodriguez-Palomares J, Erglis A, Štěchovský C, Šakalyte G, Čemerlić Adić N, Gutberlet M, Dodd JD, Diez I, Davis G, Zimmermann E, Kępka C, Vidakovic R, Francone M, Ilnicka-Suckiel M, Plank F, Knuuti J, Faria R, Schröder S, Berry C, Saba L, Ruzsics B, Kubiak C, Gutierrez-Ibarluzea I, Schultz Hansen K, Müller-Nordhorn J, Merkely B, Knudsen AD, Benedek I, Orr C, Xavier Valente F, Zvaigzne L, Suchánek V, Zajančkauskiene L, Adić F, Woinke M, Hensey M, Lecumberri I, Thwaite E, Laule M, Kruk M, Neskovic AN, Mancone M, Kuśmierz D, Feuchtner G, Pietilä M, Gama Ribeiro V, Drosch T, Delles C, Matta G, Fisher M, Szilveszter B, Larsen L, Ratiu M, Kelly S, Garcia Del Blanco B, Rubio A, Drobni ZD, Jurlander B, Rodean I, Regan S, Cuéllar Calabria H, Boussoussou M, Engstrøm T, Hodas R, Napp AE, Haase R, Feger S, Serna-Higuita LM, Neumann K, Dreger H, Rief M, Wieske V, Estrella M, Martus P, Dewey M. DISCHARGE Trial Group, et al. N Engl J Med. 2022 Apr 28;386(17):1591-1602. doi: 10.1056/NEJMoa2200963. Epub 2022 Mar 4. N Engl J Med. 2022. PMID: 35240010 Clinical Trial.
Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity.
Kaplan AL, Confair DN, Kim K, Barros-Álvarez X, Rodriguiz RM, Yang Y, Kweon OS, Che T, McCorvy JD, Kamber DN, Phelan JP, Martins LC, Pogorelov VM, DiBerto JF, Slocum ST, Huang XP, Kumar JM, Robertson MJ, Panova O, Seven AB, Wetsel AQ, Wetsel WC, Irwin JJ, Skiniotis G, Shoichet BK, Roth BL, Ellman JA. Kaplan AL, et al. Among authors: irwin jj. Nature. 2022 Oct;610(7932):582-591. doi: 10.1038/s41586-022-05258-z. Epub 2022 Sep 28. Nature. 2022. PMID: 36171289 Free PMC article.
A practical guide to large-scale docking.
Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. Bender BJ, et al. Among authors: irwin jj. Nat Protoc. 2021 Oct;16(10):4799-4832. doi: 10.1038/s41596-021-00597-z. Epub 2021 Sep 24. Nat Protoc. 2021. PMID: 34561691 Free PMC article. Review.
AlphaFold2 structures template ligand discovery.
Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain MK, Barros-Álvarez X, Sakamoto K, Kim Y, DiBerto J, Kim K, Tummino TA, Huang S, Irwin JJ, Tarkhanova OO, Moroz Y, Skiniotis G, Kruse AC, Shoichet BK, Roth BL. Lyu J, et al. Among authors: irwin jj. bioRxiv [Preprint]. 2024 Mar 13:2023.12.20.572662. doi: 10.1101/2023.12.20.572662. bioRxiv. 2024. PMID: 38187536 Free PMC article. Preprint.
Large-Scale Docking in the Cloud.
Tingle BI, Irwin JJ. Tingle BI, et al. Among authors: irwin jj. J Chem Inf Model. 2023 May 8;63(9):2735-2741. doi: 10.1021/acs.jcim.3c00031. Epub 2023 Apr 18. J Chem Inf Model. 2023. PMID: 37071086 Free PMC article.
Docking for EP4R antagonists active against inflammatory pain.
Gahbauer S, DeLeon C, Braz JM, Craik V, Kang HJ, Wan X, Huang XP, Billesbølle CB, Liu Y, Che T, Deshpande I, Jewell M, Fink EA, Kondratov IS, Moroz YS, Irwin JJ, Basbaum AI, Roth BL, Shoichet BK. Gahbauer S, et al. Among authors: irwin jj. Nat Commun. 2023 Dec 6;14(1):8067. doi: 10.1038/s41467-023-43506-6. Nat Commun. 2023. PMID: 38057319 Free PMC article.
Structure-based discovery of CFTR potentiators and inhibitors.
Liu F, Kaplan AL, Levring J, Einsiedel J, Tiedt S, Distler K, Omattage NS, Kondratov IS, Moroz YS, Pietz HL, Irwin JJ, Gmeiner P, Shoichet BK, Chen J. Liu F, et al. Among authors: irwin jj. bioRxiv [Preprint]. 2024 Mar 11:2023.09.09.557002. doi: 10.1101/2023.09.09.557002. bioRxiv. 2024. PMID: 37745391 Free PMC article. Preprint.
Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase.
Singh I, Li F, Fink EA, Chau I, Li A, Rodriguez-Hernández A, Glenn I, Zapatero-Belinchón FJ, Rodriguez ML, Devkota K, Deng Z, White K, Wan X, Tolmachova NA, Moroz YS, Kaniskan HÜ, Ott M, García-Sastre A, Jin J, Fujimori DG, Irwin JJ, Vedadi M, Shoichet BK. Singh I, et al. Among authors: irwin jj. J Med Chem. 2023 Jun 22;66(12):7785-7803. doi: 10.1021/acs.jmedchem.2c02120. Epub 2023 Jun 9. J Med Chem. 2023. PMID: 37294077
110 results