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Far away from the lamppost.
Oprea TI, Jan L, Johnson GL, Roth BL, Ma'ayan A, Schürer S, Shoichet BK, Sklar LA, McManus MT. Oprea TI, et al. PLoS Biol. 2018 Dec 11;16(12):e3000067. doi: 10.1371/journal.pbio.3000067. eCollection 2018 Dec. PLoS Biol. 2018. PMID: 30532236 Free PMC article.
Comparative host-coronavirus protein interaction networks reveal pan-viral disease mechanisms.
Gordon DE, Hiatt J, Bouhaddou M, Rezelj VV, Ulferts S, Braberg H, Jureka AS, Obernier K, Guo JZ, Batra J, Kaake RM, Weckstein AR, Owens TW, Gupta M, Pourmal S, Titus EW, Cakir M, Soucheray M, McGregor M, Cakir Z, Jang G, O'Meara MJ, Tummino TA, Zhang Z, Foussard H, Rojc A, Zhou Y, Kuchenov D, Hüttenhain R, Xu J, Eckhardt M, Swaney DL, Fabius JM, Ummadi M, Tutuncuoglu B, Rathore U, Modak M, Haas P, Haas KM, Naing ZZC, Pulido EH, Shi Y, Barrio-Hernandez I, Memon D, Petsalaki E, Dunham A, Marrero MC, Burke D, Koh C, Vallet T, Silvas JA, Azumaya CM, Billesbølle C, Brilot AF, Campbell MG, Diallo A, Dickinson MS, Diwanji D, Herrera N, Hoppe N, Kratochvil HT, Liu Y, Merz GE, Moritz M, Nguyen HC, Nowotny C, Puchades C, Rizo AN, Schulze-Gahmen U, Smith AM, Sun M, Young ID, Zhao J, Asarnow D, Biel J, Bowen A, Braxton JR, Chen J, Chio CM, Chio US, Deshpande I, Doan L, Faust B, Flores S, Jin M, Kim K, Lam VL, Li F, Li J, Li YL, Li Y, Liu X, Lo M, Lopez KE, Melo AA, Moss FR 3rd, Nguyen P, Paulino J, Pawar KI, Peters JK, Pospiech TH Jr, Safari M, Sangwan S, Schaefer K, Thomas PV, Thwin AC, Trenker R, Tse E, Tsui TKM, Wang F, Whitis N, Yu Z, Zhang K, Zhang Y, Zhou F, Saltzberg D; QCRG Structural… See abstract for full author list ➔ Gordon DE, et al. Among authors: shoichet b. Science. 2020 Dec 4;370(6521):eabe9403. doi: 10.1126/science.abe9403. Epub 2020 Oct 15. Science. 2020. PMID: 33060197 Free PMC article.
Ligand Strain Energy in Large Library Docking.
Gu S, Smith MS, Yang Y, Irwin JJ, Shoichet BK. Gu S, et al. J Chem Inf Model. 2021 Sep 27;61(9):4331-4341. doi: 10.1021/acs.jcim.1c00368. Epub 2021 Sep 1. J Chem Inf Model. 2021. PMID: 34467754 Free PMC article.
Structure, function and pharmacology of human itch GPCRs.
Cao C, Kang HJ, Singh I, Chen H, Zhang C, Ye W, Hayes BW, Liu J, Gumpper RH, Bender BJ, Slocum ST, Krumm BE, Lansu K, McCorvy JD, Kroeze WK, English JG, DiBerto JF, Olsen RHJ, Huang XP, Zhang S, Liu Y, Kim K, Karpiak J, Jan LY, Abraham SN, Jin J, Shoichet BK, Fay JF, Roth BL. Cao C, et al. Nature. 2021 Dec;600(7887):170-175. doi: 10.1038/s41586-021-04126-6. Epub 2021 Nov 17. Nature. 2021. PMID: 34789874 Free PMC article.
Identification of a conserved drug binding pocket in TMEM16 proteins.
Cheng Y, Feng S, Puchades C, Ko J, Figueroa E, Chen Y, Wu H, Gu S, Han T, Li J, Ho B, Shoichet B, Jan YN, Jan L. Cheng Y, et al. Among authors: shoichet b. Res Sq [Preprint]. 2022 Feb 10:rs.3.rs-1296933. doi: 10.21203/rs.3.rs-1296933/v1. Res Sq. 2022. PMID: 35169791 Free PMC article. Updated. Preprint.
Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Fink EA, Bardine C, Gahbauer S, Singh I, Detomasi TC, White K, Gu S, Wan X, Chen J, Ary B, Glenn I, O'Connell J, O'Donnell H, Fajtová P, Lyu J, Vigneron S, Young NJ, Kondratov IS, Alisoltani A, Simons LM, Lorenzo-Redondo R, Ozer EA, Hultquist JF, O'Donoghue AJ, Moroz YS, Taunton J, Renslo AR, Irwin JJ, García-Sastre A, Shoichet BK, Craik CS. Fink EA, et al. Among authors: shoichet bk. Protein Sci. 2023 Aug;32(8):e4712. doi: 10.1002/pro.4712. Protein Sci. 2023. PMID: 37354015
Virtual screening of chemical libraries.
Shoichet BK. Shoichet BK. Nature. 2004 Dec 16;432(7019):862-5. doi: 10.1038/nature03197. Nature. 2004. PMID: 15602552 Free PMC article. Review.
Predicting new molecular targets for known drugs.
Keiser MJ, Setola V, Irwin JJ, Laggner C, Abbas AI, Hufeisen SJ, Jensen NH, Kuijer MB, Matos RC, Tran TB, Whaley R, Glennon RA, Hert J, Thomas KL, Edwards DD, Shoichet BK, Roth BL. Keiser MJ, et al. Among authors: shoichet bk. Nature. 2009 Nov 12;462(7270):175-81. doi: 10.1038/nature08506. Epub 2009 Nov 1. Nature. 2009. PMID: 19881490 Free PMC article.
277 results