Search Results - "Holloway, Katharine"

Thermodynamics of Ligand Binding and Efficiency by Reynolds, Charles H, Holloway, M. Katharine

“…Analysis of the experimental binding thermodynamics for approximately 100 protein−ligand complexes provides important insights into the factors governing…”
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Molecular Simulations Identify Binding Poses and Approximate Affinities of Stapled α‑Helical Peptides to MDM2 and MDMX by Morrone, Joseph A, Perez, Alberto, Deng, Qiaolin, Ha, Sookhee N, Holloway, M. Katharine, Sawyer, Tomi K, Sherborne, Bradley S, Brown, Frank K, Dill, Ken A

“…Traditionally, computing the binding affinities of proteins to even relatively small and rigid ligands by free-energy methods has been challenging due to large…”
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Discovery of Vaniprevir (MK-7009), a Macrocyclic Hepatitis C Virus NS3/4a Protease Inhibitor by McCauley, John A, McIntyre, Charles J, Rudd, Michael T, Nguyen, Kevin T, Romano, Joseph J, Butcher, John W, Gilbert, Kevin F, Bush, Kimberly J, Holloway, M. Katharine, Swestock, John, Wan, Bang-Lin, Carroll, Steven S, DiMuzio, Jillian M, Graham, Donald J, Ludmerer, Steven W, Mao, Shi-Shan, Stahlhut, Mark W, Fandozzi, Christine M, Trainor, Nicole, Olsen, David B, Vacca, Joseph P, Liverton, Nigel J

“…A new class of HCV NS3/4a protease inhibitors which contain a P2 to P4 macrocyclic constraint was designed using a molecular-modeling derived strategy…”
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Molecular Modeling Based Approach to Potent P2−P4 Macrocyclic Inhibitors of Hepatitis C NS3/4A Protease by Liverton, Nigel J, Holloway, M. Katharine, McCauley, John A, Rudd, Michael T, Butcher, John W, Carroll, Steven S, DiMuzio, Jillian, Fandozzi, Christine, Gilbert, Kevin F, Mao, Shi-Shan, McIntyre, Charles J, Nguyen, Kevin T, Romano, Joseph J, Stahlhut, Mark, Wan, Bang-Lin, Olsen, David B, Vacca, Joseph P

“…Molecular modeling of inhibitor bound full length HCV NS3/4A protease structures proved to be a valuable tool in the design of a new series of potent NS3…”
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Discovery of aminoheterocycles as a novel β-secretase inhibitor class: pH dependence on binding activity part 1 by Stachel, Shawn J., Coburn, Craig A., Rush, Diane, Jones, Kristen L.G., Zhu, Hong, Rajapakse, Hemaka, Graham, Samuel L., Simon, Adam, Katharine Holloway, M., Allison, Tim J., Munshi, Sanjeev K., Espeseth, Amy S., Zuck, Paul, Colussi, Dennis, Wolfe, Abigail, Pietrak, Beth L., Lai, Ming-Tain, Vacca, Joseph P.

“…A novel series of heteroaromatic BACE-1 inhibitors is described. These inhibitors interact with the enzyme in a unique fashion that allows for potent binding…”
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Discovery of pyrrolidine-based β-secretase inhibitors: Lead advancement through conformational design for maintenance of ligand binding efficiency by Stachel, Shawn J., Steele, Thomas G., Petrocchi, Alessia, Haugabook, Sharie J., McGaughey, Georgia, Katharine Holloway, M., Allison, Timothy, Munshi, Sanjeev, Zuck, Paul, Colussi, Dennis, Tugasheva, Katherine, Wolfe, Abigail, Graham, Samuel L., Vacca, Joseph P.

“…We have developed a novel series of pyrrolidine derived BACE-1 inhibitors. The potency of the weak initial lead structure was enhanced using library-based SAR…”
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Macrocyclic Inhibitors of β-Secretase:  Functional Activity in an Animal Model by Stachel, Shawn J, Coburn, Craig A, Sankaranarayanan, Sethu, Price, Eric A, Pietrak, Beth L, Huang, Qian, Lineberger, Janet, Espeseth, Amy S, Jin, Lixia, Ellis, Joan, Holloway, M. Katharine, Munshi, Sanjeev, Allison, Timothy, Hazuda, Daria, Simon, Adam J, Graham, Samuel L, Vacca, Joseph P

“…A macrocyclic inhibitor of β-secretase was designed by covalently cross-linking the P1 and P3 side chains of an isophthalamide-based inhibitor…”
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Discovery and X-ray Crystallographic Analysis of a Spiropiperidine Iminohydantoin Inhibitor of β-Secretase by Barrow, James C, Stauffer, Shaun R, Rittle, Kenneth E, Ngo, Phung L, Yang, ZhiQiang, Selnick, Harold G, Graham, Samuel L, Munshi, Sanjeev, McGaughey, Georgia B, Holloway, M. Katharine, Simon, Adam J, Price, Eric A, Sankaranarayanan, Sethu, Colussi, Dennis, Tugusheva, Katherine, Lai, Ming-Tain, Espeseth, Amy S, Xu, Min, Huang, Qian, Wolfe, Abigail, Pietrak, Beth, Zuck, Paul, Levorse, Dorothy A, Hazuda, Daria, Vacca, Joseph P

“…A high-throughput screen at 100 μM inhibitor concentration for the BACE-1 enzyme revealed a novel spiropiperidine iminohydantoin aspartyl protease inhibitor…”
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Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation by Li, Yan, Gao, Yingduo, Holloway, M. Katharine, Wang, Renxiao

“…The important role of water molecules in protein–ligand binding energetics has attracted wide attention in recent years. A range of computational methods has…”
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A conformational constraint improves a β-secretase inhibitor but for an unexpected reason by Hills, Ivory D., Katharine Holloway, M., de León, Pablo, Nomland, Ashley, Zhu, Hong, Rajapakse, Hemaka, Allison, Tim J., Munshi, Sanjeev K., Colussi, Dennis, Pietrak, Beth L., Toolan, Dawn, Haugabook, Sharie J., Graham, Samuel L., Stachel, Shawn J.

“…During our ongoing efforts to develop a small molecule inhibitor targeting the β-amyloid cleaving enzyme (BACE-1), we discovered a class of compounds bearing…”
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Discovery of MK-5172, a Macrocyclic Hepatitis C Virus NS3/4a Protease Inhibitor by Harper, Steven, McCauley, John A, Rudd, Michael T, Ferrara, Marco, DiFilippo, Marcello, Crescenzi, Benedetta, Koch, Uwe, Petrocchi, Alessia, Holloway, M. Katharine, Butcher, John W, Romano, Joseph J, Bush, Kimberly J, Gilbert, Kevin F, McIntyre, Charles J, Nguyen, Kevin T, Nizi, Emanuela, Carroll, Steven S, Ludmerer, Steven W, Burlein, Christine, DiMuzio, Jillian M, Graham, Donald J, McHale, Carolyn M, Stahlhut, Mark W, Olsen, David B, Monteagudo, Edith, Cianetti, Simona, Giuliano, Claudio, Pucci, Vincenzo, Trainor, Nicole, Fandozzi, Christine M, Rowley, Michael, Coleman, Paul J, Vacca, Joseph P, Summa, Vincenzo, Liverton, Nigel J

“…A new class of HCV NS3/4a protease inhibitors containing a P2 to P4 macrocyclic constraint was designed using a molecular modeling-derived strategy. Building…”
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β-Secretase (BACE-1) inhibitors: Accounting for 10s loop flexibility using rigid active sites by McGaughey, Georgia B., Colussi, Dennis, Graham, Samuel L., Lai, Ming-Tain, Munshi, Sanjeev K., Nantermet, Philippe G., Pietrak, Beth, Rajapakse, Hemaka A., Selnick, Harold G., Stauffer, Shaun R., Holloway, M. Katharine

“…BACE-1 crystal structures demonstrating 10s loop motion were used to correlate K i values from a series of tertiary carbinamine inhibitors with an empirical…”
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Development of macrocyclic inhibitors of HCV NS3/4A protease with cyclic constrained P2–P4 linkers by Rudd, Michael T., McIntyre, Charles J., Romano, Joseph J., Butcher, John W., Holloway, M. Katharine, Bush, Kimberly, Nguyen, Kevin T., Gilbert, Kevin F., Lyle, Terry A., Liverton, Nigel J., Wan, Bang-Lin, Summa, Vincenzo, Harper, Steven, Rowley, Michael, Vacca, Joseph P., Carroll, Steven S., Burlein, Christine, DiMuzio, Jillian M., Gates, Adam, Graham, Donald J., Huang, Qian, Ludmerer, Steven W., McClain, Stephanie, McHale, Carolyn, Stahlhut, Mark, Fandozzi, Christine, Taylor, Anne, Trainor, Nicole, Olsen, David B., McCauley, John A.

“…A series of macrocyclic compounds containing a cyclic constraint in the P2–P4 linker region have been discovered and shown to exhibit excellent HCV NS3/4a…”
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Development of potent macrocyclic inhibitors of genotype 3a HCV NS3/4A protease by Rudd, Michael T., McCauley, John A., Romano, Joseph J., Butcher, John W., Bush, Kimberly, McIntyre, Charles J., Nguyen, Kevin T., Gilbert, Kevin F., Lyle, Terry A., Holloway, M. Katharine, Wan, Bang-Lin, Vacca, Joseph P., Summa, Vincenzo, Harper, Steven, Rowley, Michael, Carroll, Steven S., Burlein, Christine, DiMuzio, Jillian M., Gates, Adam, Graham, Donald J., Huang, Qian, Ludmerer, Steven W., McClain, Stephanie, McHale, Carolyn, Stahlhut, Mark, Fandozzi, Christine, Taylor, Anne, Trainor, Nicole, Olsen, David B., Liverton, Nigel J.

“…A series of macrocyclic compounds containing 2-substituted-quinoline moieties have been discovered and shown to exhibit excellent HCV NS3/4a genotype 3a and…”
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Discovery of Clinical Candidate NT-0796, a Brain-Penetrant and Highly Potent NLRP3 Inflammasome Inhibitor for Neuroinflammatory Disorders by Harrison, David, Billinton, Andy, Bock, Mark G., Doedens, John R., Gabel, Christopher A., Holloway, M. Katharine, Porter, Roderick A., Reader, Valérie, Scanlon, Jane, Schooley, Kenneth, Watt, Alan P.

“…The NLRP3 inflammasome is a component of the innate immune system involved in the production of proinflammatory cytokines. Neurodegenerative disorders,…”
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PL-100, a novel HIV-1 protease inhibitor displaying a high genetic barrier to resistance: An in vitro selection study by Dandache, Serge, Coburn, Craig A, Oliveira, Maureen, Allison, Timothy J, Holloway, M. Katharine, Wu, Jinzi J, Stranix, Brent R, Panchal, Chandra, Wainberg, Mark A, Vacca, Joseph P

“…The development of new HIV inhibitors with distinct resistance profiles is essential in order to combat the development of multi-resistant viral strains. A…”
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Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV‑1 Protease Inhibitors by Bungard, Christopher J, Williams, Peter D, Schulz, Jurgen, Wiscount, Catherine M, Holloway, M. Katharine, Loughran, H. Marie, Manikowski, Jesse J, Su, Hua-Poo, Bennett, David J, Chang, Lehua, Chu, Xin-Jie, Crespo, Alejandro, Dwyer, Michael P, Keertikar, Kartik, Morriello, Gregori J, Stamford, Andrew W, Waddell, Sherman T, Zhong, Bin, Hu, Bin, Ji, Tao, Diamond, Tracy L, Bahnck-Teets, Carolyn, Carroll, Steven S, Fay, John F, Min, Xu, Morris, William, Ballard, Jeanine E, Miller, Michael D, McCauley, John A

“…Using the HIV-1 protease binding mode of MK-8718 and PL-100 as inspiration, a novel aspartate binding bicyclic piperazine sulfonamide core was designed and…”
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BACE-1 inhibition by a series of ψ[CH 2NH] reduced amide isosteres by Coburn, Craig A., Stachel, Shawn J., Jones, Kristen G., Steele, Thomas G., Rush, Diane M., DiMuzio, Jillian, Pietrak, Beth L., Lai, Ming-Tain, Huang, Qian, Lineberger, Janet, Jin, Lixia, Munshi, Sanjeev, Katharine Holloway, M., Espeseth, Amy, Simon, Adam, Hazuda, Daria, Graham, Samuel L., Vacca, Joseph P.

“…A new class of β-secretase inhibitors that incorporate a reduced amide transition state isostere as the key binding element is described. The incorporation of…”
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Computational Chemistry: A Rising Tide of Women by Holloway, M. Katharine, McGaughey, Georgia B

“…The authors were inspired to explore the topic of gender diversity in computational chemistry on the basis of similar recent publications in the related fields…”
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Evaluating scoring functions for docking and designing β-secretase inhibitors by Katharine Holloway, M., McGaughey, Georgia B., Coburn, Craig A., Stachel, Shawn J., Jones, Kristen G., Stanton, Elizabeth L., Gregro, Alison R., Lai, Ming-Tain, Crouthamel, Ming-Chih, Pietrak, Beth L., Munshi, Sanjeev K.

“…Several simple scoring methods were examined for 2 series of β-secretase (BACE-1) inhibitors to identify a docking/scoring protocol which could be used to…”
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