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

Year Number of Results
2005 2
2006 1
2007 1
2008 1
2009 4
2010 4
2011 3
2012 6
2013 5
2014 1
2015 5
2016 3
2017 2
2018 1
2019 1
2020 2
2021 1
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41 results
Results by year
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Page 1
Ultra-large library docking for discovering new chemotypes.
Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ. Lyu J, et al. Nature. 2019 Feb;566(7743):224-229. doi: 10.1038/s41586-019-0917-9. Epub 2019 Feb 6. Nature. 2019. PMID: 30728502 Free PMC article.
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms.
Stein RM, Kang HJ, McCorvy JD, Glatfelter GC, Jones AJ, Che T, Slocum S, Huang XP, Savych O, Moroz YS, Stauch B, Johansson LC, Cherezov V, Kenakin T, Irwin JJ, Shoichet BK, Roth BL, Dubocovich ML. Stein RM, et al. Nature. 2020 Mar;579(7800):609-614. doi: 10.1038/s41586-020-2027-0. Epub 2020 Feb 10. Nature. 2020. PMID: 32040955 Free PMC article.
The activities of drug inactive ingredients on biological targets.
Pottel J, Armstrong D, Zou L, Fekete A, Huang XP, Torosyan H, Bednarczyk D, Whitebread S, Bhhatarai B, Liang G, Jin H, Ghaemi SN, Slocum S, Lukacs KV, Irwin JJ, Berg EL, Giacomini KM, Roth BL, Shoichet BK, Urban L. Pottel J, et al. Science. 2020 Jul 24;369(6502):403-413. doi: 10.1126/science.aaz9906. Science. 2020. PMID: 32703874 Free PMC article.
Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65.
Huang XP, Karpiak J, Kroeze WK, Zhu H, Chen X, Moy SS, Saddoris KA, Nikolova VD, Farrell MS, Wang S, Mangano TJ, Deshpande DA, Jiang A, Penn RB, Jin J, Koller BH, Kenakin T, Shoichet BK, Roth BL. Huang XP, et al. Nature. 2015 Nov 26;527(7579):477-83. doi: 10.1038/nature15699. Epub 2015 Nov 9. Nature. 2015. PMID: 26550826 Free PMC article.
ZINC 15--Ligand Discovery for Everyone.
Sterling T, Irwin JJ. Sterling T, et al. J Chem Inf Model. 2015 Nov 23;55(11):2324-37. doi: 10.1021/acs.jcim.5b00559. Epub 2015 Nov 9. J Chem Inf Model. 2015. PMID: 26479676 Free PMC article.
The chemical basis of pharmacology.
Keiser MJ, Irwin JJ, Shoichet BK. Keiser MJ, et al. Biochemistry. 2010 Dec 7;49(48):10267-76. doi: 10.1021/bi101540g. Epub 2010 Nov 12. Biochemistry. 2010. PMID: 21058655 Free PMC article. Review.
Predicted Biological Activity of Purchasable Chemical Space.
Irwin JJ, Gaskins G, Sterling T, Mysinger MM, Keiser MJ. Irwin JJ, et al. J Chem Inf Model. 2018 Jan 22;58(1):148-164. doi: 10.1021/acs.jcim.7b00316. Epub 2017 Dec 29. J Chem Inf Model. 2018. PMID: 29193970 Free PMC article.
Docking and chemoinformatic screens for new ligands and targets.
Kolb P, Ferreira RS, Irwin JJ, Shoichet BK. Kolb P, et al. Curr Opin Biotechnol. 2009 Aug;20(4):429-36. doi: 10.1016/j.copbio.2009.08.003. Epub 2009 Sep 3. Curr Opin Biotechnol. 2009. PMID: 19733475 Free PMC article. Review.
In Vitro and In Vivo Characterization of the Alkaloid Nuciferine.
Farrell MS, McCorvy JD, Huang XP, Urban DJ, White KL, Giguere PM, Doak AK, Bernstein AI, Stout KA, Park SM, Rodriguiz RM, Gray BW, Hyatt WS, Norwood AP, Webster KA, Gannon BM, Miller GW, Porter JH, Shoichet BK, Fantegrossi WE, Wetsel WC, Roth BL. Farrell MS, et al. PLoS One. 2016 Mar 10;11(3):e0150602. doi: 10.1371/journal.pone.0150602. eCollection 2016. PLoS One. 2016. PMID: 26963248 Free PMC article.
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