Comparison of Topological, Shape, and Docking Methods in Virtual Screening von McGaughey, Georgia B, Sheridan, Robert P, Bayly, Christopher I, Culberson, J. Chris, Kreatsoulas, Constantine, Lindsley, Stacey, Maiorov, Vladimir, Truchon, Jean-Francois, Cornell, Wendy D

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Discovery of the Dual Orexin Receptor Antagonist [(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone (MK-4305) for... von Cox, Christopher D, Breslin, Michael J, Whitman, David B, Schreier, John D, McGaughey, Georgia B, Bogusky, Michael J, Roecker, Anthony J, Mercer, Swati P, Bednar, Rodney A, Lemaire, Wei, Bruno, Joseph G, Reiss, Duane R, Harrell, C. Meacham, Murphy, Kathy L, Garson, Susan L, Doran, Scott M, Prueksaritanont, Thomayant, Anderson, Wayne B, Tang, Cuyue, Roller, Shane, Cabalu, Tamara D, Cui, Donghui, Hartman, George D, Young, Steven D, Koblan, Ken S, Winrow, Christopher J, Renger, John J, Coleman, Paul J

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Computational Chemistry: A Rising Tide of Women von Holloway, M. Katharine, McGaughey, Georgia B

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Molecular Shape and Medicinal Chemistry: A Perspective von Nicholls, Anthony, McGaughey, Georgia B, Sheridan, Robert P, Good, Andrew C, Warren, Gregory, Mathieu, Magali, Muchmore, Steven W, Brown, Scott P, Grant, J. Andrew, Haigh, James A, Nevins, Neysa, Jain, Ajay N, Kelley, Brian

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Discovery of MK-8189, a Highly Potent and Selective PDE10A Inhibitor for the Treatment of Schizophrenia von Layton, Mark E., Kern, Jeffrey C., Hartingh, Timothy J., Shipe, William D., Raheem, Izzat, Kandebo, Monika, Hayes, Robert P., Huszar, Sarah, Eddins, Donnie, Ma, Bennett, Fuerst, Joy, Wollenberg, Gordon K., Li, Jing, Fritzen, Jeff, McGaughey, Georgia B., Uslaner, Jason M., Smith, Sean M., Coleman, Paul J., Cox, Christopher D.

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Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis von Shipe, William D., Sharik, Steven S., Barrow, James C., McGaughey, Georgia B., Theberge, Cory R., Uslaner, Jason M., Yan, Youwei, Renger, John J., Smith, Sean M., Coleman, Paul J., Cox, Christopher D.

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Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate Pregnane Xenobiotic Receptor Activation von Bower, Michael J, Aronov, Alex M, Cleveland, Thomas, Hariparsad, Niresh, McGaughey, Georgia B, McMasters, Daniel R, Zhang, Xiaodan, Goldman, Brian

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Collaborating to improve the use of free-energy and other quantitative methods in drug discovery von Sherborne, Bradley, Shanmugasundaram, Veerabahu, Cheng, Alan C., Christ, Clara D., DesJarlais, Renee L., Duca, Jose S., Lewis, Richard A., Loughney, Deborah A., Manas, Eric S., McGaughey, Georgia B., Peishoff, Catherine E., van Vlijmen, Herman

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Discovery of [(2R,5R)-5-{[(5-Fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidin-1-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone (MK-6096): A Dual Orexin Receptor Antagonist with Po... von Coleman, Paul J., Schreier, John D., Cox, Christopher D., Breslin, Michael J., Whitman, David B., Bogusky, Michael J., McGaughey, Georgia B., Bednar, Rodney A., Lemaire, Wei, Doran, Scott M., Fox, Steven V., Garson, Susan L., Gotter, Anthony L., Harrell, C. Meacham, Reiss, Duane R., Cabalu, Tamara D., Cui, Donghui, Prueksaritanont, Thomayant, Stevens, Joanne, Tannenbaum, Pamela L., Ball, Richard G., Stellabott, Joyce, Young, Steven D., Hartman, George D., Winrow, Christopher J., Renger, John J.

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Conformational analysis of N,N-disubstituted-1,4-diazepane orexin receptor antagonists and implications for receptor binding von Cox, Christopher D., McGaughey, Georgia B., Bogusky, Michael J., Whitman, David B., Ball, Richard G., Winrow, Christopher J., Renger, John J., Coleman, Paul J.

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Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results von Sheridan, Robert P., McGaughey, Georgia B., Cornell, Wendy D.

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Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia von Raheem, Izzat T., Schreier, John D., Fuerst, Joy, Gantert, Liza, Hostetler, Eric D., Huszar, Sarah, Joshi, Aniket, Kandebo, Monika, Kim, Somang H., Li, Jing, Ma, Bennett, McGaughey, Georgia, Sharma, Sujata, Shipe, William D., Uslaner, Jason, Vandeveer, George H., Yan, Youwei, Renger, John J., Smith, Sean M., Coleman, Paul J., Cox, Christopher D.

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Discovery of [11C]MK-8193 as a PET tracer to measure target engagement of phosphodiesterase 10A (PDE10A) inhibitors von Cox, Christopher D., Hostetler, Eric D., Flores, Broc A., Evelhoch, Jeffrey L., Fan, Hong, Gantert, Liza, Holahan, Marie, Eng, Waisi, Joshi, Aniket, McGaughey, Georgia, Meng, Xiangjun, Purcell, Mona, Raheem, Izzat T., Riffel, Kerry, Yan, Youwei, Renger, John J., Smith, Sean M., Coleman, Paul J.

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Distinct Mutation Pathways of Non-Subtype B HIV-1 during In Vitro Resistance Selection with Nonnucleoside Reverse Transcriptase Inhibitors von LAI, Ming-Tain, MEIQING LU, WILLIAMS, Theresa M, GROBLER, Jay A, HAZUDA, Daria J, MCKENNA, Philip M, MILLER, Michael D, FELOCK, Peter J, HRIN, Renee C, WANG, Ying-Jie, YOUWEI YAN, MUNSHI, Sanjeev, MCGAUGHEY, Georgia B, TYNEBOR, Robert M, TUCKER, Thomas J

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Methyl-substitution of an iminohydantoin spiropiperidine β-secretase (BACE-1) inhibitor has a profound effect on its potency von Egbertson, Melissa, McGaughey, Georgia B., Pitzenberger, Steven M., Stauffer, Shaun R., Coburn, Craig A., Stachel, Shawn J., Yang, Wenjin, Barrow, James C., Neilson, Lou Anne, McWherter, Melody, Perlow, Debra, Fahr, Bruce, Munshi, Sanjeev, Allison, Timothy J., Holloway, Katharine, Selnick, Harold G., Yang, ZhiQiang, Swestock, John, Simon, Adam J., Sankaranarayanan, Sethu, Colussi, Dennis, Tugusheva, Katherine, Lai, Ming-Tain, Pietrak, Beth, Haugabook, Shari, Jin, Lixia, Chen, I.-W., Holahan, Marie, Stranieri-Michener, Maria, Cook, Jacquelynn J., Vacca, Joseph, Graham, Samuel L.

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Understanding covariate shift in model performance [version 2; peer review: 1 approved, 1 approved with reservations] von McGaughey, Georgia, Walters, W. Patrick, Goldman, Brian

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Antiviral Activity and In Vitro Mutation Development Pathways of MK-6186, a Novel Nonnucleoside Reverse Transcriptase Inhibitor von Lu, Meiqing, Felock, Peter J, Munshi, Vandna, Hrin, Renee C, Wang, Ying-Jie, Yan, Youwei, Munshi, Sanjeev, McGaughey, Georgia B, Gomez, Robert, Anthony, Neville J, Williams, Theresa M, Grobler, Jay A, Hazuda, Daria J, McKenna, Philip M, Miller, Michael D, Lai, Ming-Tain

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Novel indole-3-sulfonamides as potent HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs) von Zhao, Zhijian, Wolkenberg, Scott E., Lu, Meiqing, Munshi, Vandna, Moyer, Gregory, Feng, Meizhen, Carella, Anthony V., Ecto, Linda T., Gabryelski, Lori J., Lai, Ming-Tain, Prasad, Sridar G., Yan, Youwei, McGaughey, Georgia B., Miller, Michael D., Lindsley, Craig W., Hartman, George D., Vacca, Joseph P., Williams, Theresa M.

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Discovery of Oxadiazoyl Tertiary Carbinamine Inhibitors of β-Secretase (BACE-1) von Rajapakse, Hemaka A, Nantermet, Philippe G, Selnick, Harold G, Munshi, Sanjeev, McGaughey, Georgia B, Lindsley, Stacey R, Young, Mary Beth, Lai, Ming-Tain, Espeseth, Amy S, Shi, Xiao-Ping, Colussi, Dennis, Pietrak, Beth, Crouthamel, Ming-Chih, Tugusheva, Katherine, Huang, Qian, Xu, Min, Simon, Adam J, Kuo, Lawrence, Hazuda, Daria J, Graham, Samuel, Vacca, Joseph P

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Structure and modeling in the design of β- and γ-secretase inhibitors von Holloway, M. Katharine, Hunt, Peter, McGaughey, Georgia B.

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