Conformational Analysis of Drug-Like Molecules Bound to Proteins:  An Extensive Study of Ligand Reorganization upon Binding von Perola, Emanuele, Charifson, Paul S

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Preclinical activity of VX-787, a first-in-class, orally bioavailable inhibitor of the influenza virus polymerase PB2 subunit von Byrn, Randal A, Jones, Steven M, Bennett, Hamilton B, Bral, Chris, Clark, Michael P, Jacobs, Marc D, Kwong, Ann D, Ledeboer, Mark W, Leeman, Joshua R, McNeil, Colleen F, Murcko, Mark A, Nezami, Azin, Perola, Emanuele, Rijnbrand, Rene, Saxena, Kumkum, Tsai, Alice W, Zhou, Yi, Charifson, Paul S

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Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2 von Clark, Michael P, Ledeboer, Mark W, Davies, Ioana, Byrn, Randal A, Jones, Steven M, Perola, Emanuele, Tsai, Alice, Jacobs, Marc, Nti-Addae, Kwame, Bandarage, Upul K, Boyd, Michael J, Bethiel, Randy S, Court, John J, Deng, Hongbo, Duffy, John P, Dorsch, Warren A, Farmer, Luc J, Gao, Huai, Gu, Wenxin, Jackson, Katrina, Jacobs, Dylan H, Kennedy, Joseph M, Ledford, Brian, Liang, Jianglin, Maltais, François, Murcko, Mark, Wang, Tiansheng, Wannamaker, M. Woods, Bennett, Hamilton B, Leeman, Joshua R, McNeil, Colleen, Taylor, William P, Memmott, Christine, Jiang, Min, Rijnbrand, Rene, Bral, Christopher, Germann, Ursula, Nezami, Azin, Zhang, Yuegang, Salituro, Francesco G, Bennani, Youssef L, Charifson, Paul S

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Novel Dual-Targeting Benzimidazole Urea Inhibitors of DNA Gyrase and Topoisomerase IV Possessing Potent Antibacterial Activity: Intelligent Design and Evolution through the Judicio... von Charifson, Paul S, Grillot, Anne-Laure, Grossman, Trudy H, Parsons, Jonathan D, Badia, Michael, Bellon, Steve, Deininger, David D, Drumm, Joseph E, Gross, Christian H, LeTiran, Arnaud, Liao, Yusheng, Mani, Nagraj, Nicolau, David P, Perola, Emanuele, Ronkin, Steven, Shannon, Dean, Swenson, Lora L, Tang, Qing, Tessier, Pamela R, Tian, Ski-Kai, Trudeau, Martin, Wang, Tiansheng, Wei, Yunyi, Zhang, Hong, Stamos, Dean

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Acidic and Basic Drugs in Medicinal Chemistry: A Perspective von Charifson, Paul S, Walters, W. Patrick

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Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase von Ronkin, Steven M., Badia, Michael, Bellon, Steve, Grillot, Anne-Laure, Gross, Christian H., Grossman, Trudy H., Mani, Nagraj, Parsons, Jonathan D., Stamos, Dean, Trudeau, Martin, Wei, Yunyi, Charifson, Paul S.

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Crystal Structures of Escherichia coli Topoisomerase IV ParE Subunit (24 and 43 Kilodaltons): a Single Residue Dictates Differences in Novobiocin Potency against Topoisomerase IV a... von BELLON, Steven, PARSONS, Jonathan D, YUNYI WEI, HAYAKAWA, Koto, SWENSON, Lora L, CHARIFSON, Paul S, LIPPKE, Judith A, ALDAPE, Robert, GROSS, Christian H

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Dual Targeting of GyrB and ParE by a Novel Aminobenzimidazole Class of Antibacterial Compounds von GROSSMAN, Trudy H, BARTELS, Douglas J, MANI, Nagraj, MULLIN, Steve, GROSS, Christian H, PARSONS, Jonathan D, YUSHENG LIAO, GRILLOT, Anne-Laure, STAMOS, Dean, OLSON, Eric R, CHARIFSON, Paul S

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In Vitro Characterization of the Antibacterial Spectrum of Novel Bacterial Type II Topoisomerase Inhibitors of the Aminobenzimidazole Class von MANI, Nagraj, GROSS, Christian H, GROSSMAN, Trudy H, PARSONS, Jonathan D, HANZELKA, Brian, MÜH, Ute, MULLIN, Steve, YUSHENG LIAO, GRILLOT, Anne-Laure, STAMOS, Dean, CHARIFSON, Paul S

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A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance von Perola, Emanuele, Walters, W. Patrick, Charifson, Paul S.

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Second-Generation Antibacterial Benzimidazole Ureas: Discovery of a Preclinical Candidate with Reduced Metabolic Liability von Grillot, Anne-Laure, Tiran, Arnaud Le, Shannon, Dean, Krueger, Elaine, Liao, Yusheng, O’Dowd, Hardwin, Tang, Qing, Ronkin, Steve, Wang, Tiansheng, Waal, Nathan, Li, Pan, Lauffer, David, Sizensky, Emmanuelle, Tanoury, Jerry, Perola, Emanuele, Grossman, Trudy H, Doyle, Tim, Hanzelka, Brian, Jones, Steven, Dixit, Vaishali, Ewing, Nigel, Liao, Shengkai, Boucher, Brian, Jacobs, Marc, Bennani, Youssef, Charifson, Paul S

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Active-Site Residues of Escherichia coli DNA Gyrase Required in Coupling ATP Hydrolysis to DNA Supercoiling and Amino Acid Substitutions Leading to Novobiocin Resistance von GROSS, Christian H, PARSONS, Jonathan D, RAYBUCK, Scott A, GROSSMAN, Trudy H, CHARIFSON, Paul S, BELLON, Steven, JERNEE, James, DWYER, Maureen, CHAMBERS, Stephen P, MARKLAND, William, BOTFIELD, Martyn

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Discovery of Novel, Orally Bioavailable Pyrimidine Ether-Based Inhibitors of ELOVL1 von Boyd, Michael J, Collier, Philip N, Clark, Michael P, Deng, Hongbo, Kesavan, Sarathy, Ronkin, Steven M, Waal, Nathan, Wang, Jian, Cao, Jingrong, Li, Pan, Come, Jon, Davies, Ioana, Duffy, John P, Cochran, John E, Court, John J, Chandupatla, Kishan, Jackson, Katrina L, Maltais, Francois, O’Dowd, Hardwin, Boucher, Christina, Considine, Tony, Taylor, William P, Gao, Hong, Chakilam, Ananthisrinivas, Engtrakul, Juntyma, Crawford, Dan, Doyle, Elizabeth, Phillips, Jonathan, Kemper, Raymond, Swett, Rebecca, Empfield, James, Bunnage, Mark E, Charifson, Paul S, Magavi, Sanjay Shivayogi

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Discovery and Optimization of Pyrazole Amides as Inhibitors of ELOVL1 von Come, Jon H, Senter, Timothy J, Clark, Michael P, Court, John J, Gale-Day, Zachary, Gu, Wenxin, Krueger, Elaine, Liang, Jianglin, Morris, Mark, Nanthakumar, Suganthini, O’Dowd, Hardwin, Maltais, Francois, Iyer, Ganesh, Andreassi, John, Boucher, Christina, Considine, Tony, Moody, Cameron S, Taylor, William, Mohanty, Arun K, Huang, Yulin, Zuccola, Harmon, Coll, Joyce, Bonanno, Kenneth C, Gagnon, Kevin J, Gan, Lu, Lu, Fan, Gao, Hong, Chakilam, Ananthisrinivas, Engtrakul, Juntyma, Song, Bin, Crawford, Dan, Doyle, Elisabeth, Kramer, Tal, Vought, Bryan, Phillips, Jonathan, Kemper, Raymond, Sanders, Martin, Swett, Rebecca, Furey, Brinley, Winquist, Ray, Bunnage, Mark E, Jackson, Katrina L, Charifson, Paul S, Magavi, Sanjay S

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Consensus Scoring:  A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins von Charifson, Paul S, Corkery, Joseph J, Murcko, Mark A, Walters, W. Patrick

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Are Free Energy Calculations Useful in Practice? A Comparison with Rapid Scoring Functions for the p38 MAP Kinase Protein System von Pearlman, David A, Charifson, Paul S

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Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors von Boyd, Michael J, Bandarage, Upul K, Bennett, Hamilton, Byrn, Randal R, Davies, Ioana, Gu, Wenxin, Jacobs, Marc, Ledeboer, Mark W, Ledford, Brian, Leeman, Joshua R, Perola, Emanuele, Wang, Tiansheng, Bennani, Youssef, Clark, Michael P, Charifson, Paul S

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Novel 2‑Substituted 7‑Azaindole and 7‑Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza von Bandarage, Upul K., Clark, Michael P., Perola, Emanuele, Gao, Huai, Jacobs, Marc D., Tsai, Alice, Gillespie, Jeffery, Kennedy, Joseph M., Maltais, François, Ledeboer, Mark W., Davies, Ioana, Gu, Wenxin, Byrn, Randal A., Nti Addae, Kwame, Bennett, Hamilton, Leeman, Joshua R., Jones, Steven M., O’Brien, Colleen, Memmott, Christine, Bennani, Youssef, Charifson, Paul S.

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Design, synthesis and biological evaluation of potent NAD+-dependent DNA ligase inhibitors as potential antibacterial agents. Part 2: 4-Amino-pyrido[2,3-d]pyrimidin-5(8H)-ones von Wang, Tiansheng, Duncan, Leonard, Gu, Wenxin, O’Dowd, Hardwin, Wei, Yunyi, Perola, Emanuele, Parsons, Jonathan, Gross, Christian H., Moody, Cameron Stuver, Ryan Arends, S.J., Charifson, Paul S.

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Novel Ranking System for Identifying Efficacious Anti-Influenza Virus PB2 Inhibitors von Tsai, Alice W, McNeil, Colleen F, Leeman, Joshua R, Bennett, Hamilton B, Nti-Addae, Kwame, Huang, Cassey, Germann, Ursula A, Byrn, Randal A, Berlioz-Seux, Francoise, Rijnbrand, Rene, Clark, Michael P, Charifson, Paul S, Jones, Steven M

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