Discovery of new GPCR ligands to illuminate new biology von Roth, Bryan L, Irwin, John J, Shoichet, Brian K

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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening von Irwin, John J, Shoichet, Brian K

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Lead discovery using molecular docking von Shoichet, Brian K, McGovern, Susan L, Wei, Binqing, Irwin, John J

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Physics-Based Scoring of Protein−Ligand Complexes:  Enrichment of Known Inhibitors in Large-Scale Virtual Screening von Huang, Niu, Kalyanaraman, Chakrapani, Irwin, John J, Jacobson, Matthew P

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Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking von Schuller, Marion, Correy, Galen J, Gahbauer, Stefan, Fearon, Daren, Wu, Taiasean, Díaz, Roberto Efraín, Young, Iris D, Carvalho Martins, Luan, Smith, Dominique H, Schulze-Gahmen, Ursula, Owens, Tristan W, Deshpande, Ishan, Merz, Gregory E, Thwin, Aye C, Biel, Justin T, Peters, Jessica K, Moritz, Michelle, Herrera, Nadia, Kratochvil, Huong T, Aimon, Anthony, Bennett, James M, Brandao Neto, Jose, Cohen, Aina E, Dias, Alexandre, Douangamath, Alice, Dunnett, Louise, Fedorov, Oleg, Ferla, Matteo P, Fuchs, Martin R, Gorrie-Stone, Tyler J, Holton, James M, Johnson, Michael G, Krojer, Tobias, Meigs, George, Powell, Ailsa J, Rack, Johannes Gregor Matthias, Rangel, Victor L, Russi, Silvia, Skyner, Rachael E, Smith, Clyde A, Soares, Alexei S, Wierman, Jennifer L, Zhu, Kang, O'Brien, Peter, Jura, Natalia, Ashworth, Alan, Irwin, John J, Thompson, Michael C, Gestwicki, Jason E, von Delft, Frank, Shoichet, Brian K, Fraser, James S, Ahel, Ivan

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A Molecular Basis for Innovation in Drug Excipients von Irwin, JJ, Pottel, J, Zou, L, Wen, H, Zuk, S, Zhang, X, Sterling, T, Shoichet, BK, Lionberger, R, Giacomini, KM

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Virtual Screening against Metalloenzymes for Inhibitors and Substrates von Irwin, John J, Raushel, Frank M, Shoichet, Brian K

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CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hi... von Ackloo, Suzanne, Al-awar, Rima, Amaro, Rommie E., Arrowsmith, Cheryl H., Azevedo, Hatylas, Batey, Robert A., Bengio, Yoshua, Betz, Ulrich A. K., Bologa, Cristian G., Chodera, John D., Cornell, Wendy D., Dunham, Ian, Ecker, Gerhard F., Edfeldt, Kristina, Edwards, Aled M., Gilson, Michael K., Gordijo, Claudia R., Hessler, Gerhard, Hillisch, Alexander, Hogner, Anders, Irwin, John J., Jansen, Johanna M., Kuhn, Daniel, Leach, Andrew R., Lee, Alpha A., Lessel, Uta, Morgan, Maxwell R., Moult, John, Muegge, Ingo, Oprea, Tudor I., Perry, Benjamin G., Riley, Patrick, Rousseaux, Sophie A. L., Saikatendu, Kumar Singh, Santhakumar, Vijayaratnam, Schapira, Matthieu, Scholten, Cora, Todd, Matthew H., Vedadi, Masoud, Volkamer, Andrea, Willson, Timothy M.

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Software Review:  ChemOffice 2005 Pro by CambridgeSoft von Irwin, John J

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Anemia in children von Irwin, J J, Kirchner, J T

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Here Be Dragons: Docking and Screening in an Uncharted Region of Chemical Space von Brenk, Ruth, Irwin, John J., Shoichet, Brian K.

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A Molecular Docking Strategy Identifies Eosin B as a Non-active Site Inhibitor of Protozoal Bifunctional Thymidylate Synthase-Dihydrofolate Reductase von Atreya, Chloé E., Johnson, Eric F., Irwin, John J., Dow, Antonia, Massimine, Kristen M., Coppens, Isabelle, Stempliuk, Valeska, Beverley, Stephen, Joiner, Keith A., Shoichet, Brian K., Anderson, Karen S.

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Laser microprobe analyses of Cl, Br, I, and K in fluid inclusions: Implications for sources of salinity in some ancient hydrothermal fluids von Böhlke, J.K, Irwin, J.J

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Accurate Charge-Density Studies as an Extension of Bayesian Crystal Structure Determination von Roversi, P., Irwin, J. J., Bricogne, G.

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Laser microprobe analyses of noble gas isotopes and halogens in fluid inclusions: Analyses of microstandards and synthetic inclusions in quartz von Böhlke, J.K, Irwin, J.J

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CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hi... von Ackloo, S, Al-awar, R, Amaro, RE, Arrowsmith, CH, Azevedo, H, Batey, RA, Bengio, Y, Betz, UAK, Bologa, CG, Chodera, JD, Cornell, WD, Dunham, I, Ecker, GF, Edfeldt, K, Edwards, AM, Gilson, MK, Gordijo, CR, Hessler, G, Hillisch, A, Hogner, A, Irwin, JJ, Jansen, JM, Kuhn, D, Leach, AR, Lee, AA, Lessel, U, Morgan, MR, Moult, J, Muegge, I, Oprea, TI, Perry, BG, Riley, P, Rousseaux, SAL, Saikatendu, KS, Santhakumar, V, Schapira, M, Scholten, C, Todd, MH, Vedadi, M, Volkamer, A, Willson, TM

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Brine history indicated by argon, krypton, chlorine, bromine, and iodine analyses of fluid inclusions from the Mississippi Valley type lead-fluorite-barite deposits at Hansonburg,... von Böhlke, J.K., Irwin, J.J.

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Multiple stages of fluid trapping in the Stripa granite indicated by laser microprobe analysis of Cl, Br, I, K., U, and nucleogenic plus radiogenic Ar, Kr, and Xe in fluid inclusio... von Irwin, J.J., Reynolds, J.H.

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Asymmetric synthesis. Molecular graphics and enantioselection in asymmetric catalytic hydrogenation von Bogdan, Paula L, Irwin, John J, Bosnich, B

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Stereoelectronic Aspects of the Anomeric Effect in Fluoromethylamine von Irwin, John J., Ha, Tae-Kyu, Dunitz, Jack D.

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