Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2 von Sanders, Brian C., Pokhrel, Suman, Labbe, Audrey D., Mathews, Irimpan I., Cooper, Connor J., Davidson, Russell B., Phillips, Gwyndalyn, Weiss, Kevin L., Zhang, Qiu, O’Neill, Hugh, Kaur, Manat, Schmidt, Jurgen G., Reichard, Walter, Surendranathan, Surekha, Parvathareddy, Jyothi, Phillips, Lexi, Rainville, Christopher, Sterner, David E., Kumaran, Desigan, Andi, Babak, Babnigg, Gyorgy, Moriarty, Nigel W., Adams, Paul D., Joachimiak, Andrzej, Hurst, Brett L., Kumar, Suresh, Butt, Tauseef R., Jonsson, Colleen B., Ferrins, Lori, Wakatsuki, Soichi, Galanie, Stephanie, Head, Martha S., Parks, Jerry M.

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Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group von Lobera, Mercedes, Madauss, Kevin P, Pohlhaus, Denise T, Wright, Quentin G, Trocha, Mark, Schmidt, Darby R, Baloglu, Erkan, Trump, Ryan P, Head, Martha S, Hofmann, Glenn A, Murray-Thompson, Monique, Schwartz, Benjamin, Chakravorty, Subhas, Wu, Zining, Mander, Palwinder K, Kruidenier, Laurens, Reid, Robert A, Burkhart, William, Turunen, Brandon J, Rong, James X, Wagner, Craig, Moyer, Mary B, Wells, Carrow, Hong, Xuan, Moore, John T, Williams, Jon D, Soler, Dulce, Ghosh, Shomir, Nolan, Michael A

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A Critical Assessment of Docking Programs and Scoring Functions von Warren, Gregory L, Andrews, C. Webster, Capelli, Anna-Maria, Clarke, Brian, LaLonde, Judith, Lambert, Millard H, Lindvall, Mika, Nevins, Neysa, Semus, Simon F, Senger, Stefan, Tedesco, Giovanna, Wall, Ian D, Woolven, James M, Peishoff, Catherine E, Head, Martha S

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Validation Studies of the Site-Directed Docking Program LibDock von Rao, Shashidhar N, Head, Martha S, Kulkarni, Amit, LaLonde, Judith M

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Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease von Andi, Babak, Kumaran, Desigan, Kreitler, Dale F., Soares, Alexei S., Keereetaweep, Jantana, Jakoncic, Jean, Lazo, Edwin O., Shi, Wuxian, Fuchs, Martin R., Sweet, Robert M., Shanklin, John, Adams, Paul D., Schmidt, Jurgen G., Head, Martha S., McSweeney, Sean

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Blind docking of pharmaceutically relevant compounds using RosettaLigand von Davis, Ian W., Raha, Kaushik, Head, Martha S., Baker, David

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High-Throughput Virtual Screening and Validation of a SARS-CoV‑2 Main Protease Noncovalent Inhibitor von Clyde, Austin, Galanie, Stephanie, Kneller, Daniel W, Ma, Heng, Babuji, Yadu, Blaiszik, Ben, Brace, Alexander, Brettin, Thomas, Chard, Kyle, Chard, Ryan, Coates, Leighton, Foster, Ian, Hauner, Darin, Kertesz, Vilmos, Kumar, Neeraj, Lee, Hyungro, Li, Zhuozhao, Merzky, Andre, Schmidt, Jurgen G, Tan, Li, Titov, Mikhail, Trifan, Anda, Turilli, Matteo, Van Dam, Hubertus, Chennubhotla, Srinivas C, Jha, Shantenu, Kovalevsky, Andrey, Ramanathan, Arvind, Head, Martha S, Stevens, Rick

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Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV‑2 Main Protease von Kneller, Daniel W, Li, Hui, Galanie, Stephanie, Phillips, Gwyndalyn, Labbé, Audrey, Weiss, Kevin L, Zhang, Qiu, Arnould, Mark A, Clyde, Austin, Ma, Heng, Ramanathan, Arvind, Jonsson, Colleen B, Head, Martha S, Coates, Leighton, Louis, John M, Bonnesen, Peter V, Kovalevsky, Andrey

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Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK von Seefeld, Mark A, Miller, William H, Newlander, Kenneth A, Burgess, Walter J, DeWolf, Walter E, Elkins, Patricia A, Head, Martha S, Jakas, Dalia R, Janson, Cheryl A, Keller, Paul M, Manley, Peter J, Moore, Terrance D, Payne, David J, Pearson, Stewart, Polizzi, Brian J, Qiu, Xiayang, Rittenhouse, Stephen F, Uzinskas, Irene N, Wallis, Nicola G, Huffman, William F

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AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV‑2 von Joshi, Rajendra P., Schultz, Katherine J., Wilson, Jesse William, Kruel, Agustin, Varikoti, Rohith Anand, Kombala, Chathuri J., Kneller, Daniel W., Galanie, Stephanie, Phillips, Gwyndalyn, Zhang, Qiu, Coates, Leighton, Parvathareddy, Jyothi, Surendranathan, Surekha, Kong, Ying, Clyde, Austin, Ramanathan, Arvind, Jonsson, Colleen B., Brandvold, Kristoffer R., Zhou, Mowei, Head, Martha S., Kovalevsky, Andrey, Kumar, Neeraj

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Discovery of Aminopyridine-Based Inhibitors of Bacterial Enoyl-ACP Reductase (FabI) von Miller, William H, Seefeld, Mark A, Newlander, Kenneth A, Uzinskas, Irene N, Burgess, Walter J, Heerding, Dirk A, Yuan, Catherine C. K, Head, Martha S, Payne, David J, Rittenhouse, Stephen F, Moore, Terrance D, Pearson, Stewart C, Berry, Valerie, DeWolf, Walter E, Keller, Paul M, Polizzi, Brian J, Qiu, Xiayang, Janson, Cheryl A, Huffman, William F

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First X-ray Cocrystal Structure of a Bacterial FabH Condensing Enzyme and a Small Molecule Inhibitor Achieved Using Rational Design and Homology Modeling von Daines, Robert A, Pendrak, Israil, Sham, Kelvin, Van Aller, Glenn S, Konstantinidis, Alex K, Lonsdale, John T, Janson, Cheryl A, Qiu, Xiayang, Brandt, Martin, Khandekar, Sanjay S, Silverman, Carol, Head, Martha S

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Defining and Combating the Mechanisms of Triclosan Resistance in Clinical Isolates of Staphylococcus aureus von FAN, Frank, KANG YAN, SEEFELD, Mark A, NEWLANDER, Kenneth A, JAKAS, Dalia R, HEAD, Martha S, PAYNE, David J, WALLIS, Nicola G, REED, Shannon, MOORE, Terrance D, RITTENHOUSE, Stephen F, DEWOLF, Walter E, JIANZHONG HUANG, MCDEVITT, Damien, MILLER, William H

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Computer-aided molecular design under the SWOTlight von Green, Darren V. S., Leach, Andrew R., Head, Martha S.

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Crystal structure of the kinase domain of serum and glucocorticoid‐regulated kinase 1 in complex with AMP–PNP von Zhao, Baoguang, Lehr, Ruth, Smallwood, Angela M., Ho, Thau F., Maley, Kathleen, Randall, Tanya, Head, Martha S., Koretke, Kristin K., Schnackenberg, Christine G.

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Design and synthesis of orally bioavailable serum and glucocorticoid-regulated kinase 1 (SGK1) inhibitors von Hammond, Marlys, Washburn, David G., Hoang, Tram H., Manns, Sharada, Frazee, James S., Nakamura, Hiroko, Patterson, Jaclyn R., Trizna, Walter, Wu, Charlene, Azzarano, Leonard M., Nagilla, Rakesh, Nord, Melanie, Trejo, Rebecca, Head, Martha S., Zhao, Baoguang, Smallwood, Angela M., Hightower, Kendra, Laping, Nicholas J., Schnackenberg, Christine G., Thompson, Scott K.

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Discovery of Aminofurazan-azabenzimidazoles as Inhibitors of Rho-Kinase with High Kinase Selectivity and Antihypertensive Activity von Stavenger, Robert A, Cui, Haifeng, Dowdell, Sarah E, Franz, Robert G, Gaitanopoulos, Dimitri E, Goodman, Krista B, Hilfiker, Mark A, Ivy, Robert L, Leber, Jack D, Marino, Joseph P, Oh, Hye-Ja, Viet, Andrew Q, Xu, Weiwei, Ye, Guosen, Zhang, Daohua, Zhao, Yongdong, Jolivette, Larry J, Head, Martha S, Semus, Simon F, Elkins, Patricia A, Kirkpatrick, Robert B, Dul, Edward, Khandekar, Sanjay S, Yi, Tracey, Jung, David K, Wright, Lois L, Smith, Gary K, Behm, David J, Doe, Christopher P, Bentley, Ross, Chen, Zunxuan X, Hu, Erding, Lee, Dennis

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Structure-guided optimization of small molecule c-Abl activators von Hong, Xuan, Cao, Ping, Washio, Yoshiaki, Simpson, Graham, Campobasso, Nino, Yang, Jingsong, Borthwick, Jennifer, Burton, George, Chabanet, Julien, Bertrand, Sophie, Evans, Helen, Young, Robert J., Qu, Junya, Li, Hu, Cottom, Josh, Ward, Paris, Zhang, Hong, Ho, Thau, Qin, Donghui, Christensen, Siegfried, Head, Martha S.

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Potent and Selective Nonpeptide Inhibitors of Caspases 3 and 7 Inhibit Apoptosis and Maintain Cell Functionality von Lee, Dennis, Long, Scott A., Adams, Jerry L., Chan, George, Vaidya, Kalindi S., Francis, Terry A., Kikly, Kristine, Winkler, James D., Sung, Chiu-Mei, Debouck, Christine, Richardson, Susan, Levy, Mark A., DeWolf, Walter E., Keller, Paul M., Tomaszek, Thaddeus, Head, Martha S., Ryan, M.Dominic, Haltiwanger, R.Curtis, Liang, Po-Huang, Janson, Cheryl A., McDevitt, Patrick J., Johanson, Kyung, Concha, Nestor O., Chan, Winnie, Abdel-Meguid, Sherin S., Badger, Alison M., Lark, Michael W., Nadeau, Daniel P., Suva, Larry J., Gowen, Maxine, Nuttall, Mark E.

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Structure Activity Relationships of 5-, 6-, and 7-Methyl-Substituted Azepan-3-one Cathepsin K Inhibitors von Yamashita, Dennis S, Marquis, Robert W, Xie, Ren, Nidamarthy, Sirishkumar D, Oh, Hye-Ja, Jeong, Jae U, Erhard, Karl F, Ward, Keith W, Roethke, Theresa J, Smith, Brian R, Cheng, H-Y, Geng, Xiaoliu, Lin, Fan, Offen, Priscilla H, Wang, Bing, Nevins, Neysa, Head, Martha S, Haltiwanger, R. Curtis, Narducci Sarjeant, Amy A, Liable-Sands, Louise M, Zhao, Baoguang, Smith, Ward W, Janson, Cheryl A, Gao, Enoch, Tomaszek, Thaddeus, McQueney, Michael, James, Ian E, Gress, Catherine J, Zembryki, Denise L, Lark, Michael W, Veber, Daniel F

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