Application of Machine Learning and Reaction Optimization for the Iterative Improvement of Enantioselectivity of Cinchona-Derived Phase Transfer Catalysts
Lexa, Katrina W, Belyk, Kevin M, Henle, Jeremy, Xiang, Bangping, Sheridan, Robert P, Denmark, Scott E, Ruck, Rebecca T, Sherer, Edward C
Published in Organic process research & development (18.03.2022)
Published in Organic process research & development (18.03.2022)
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Journal Article
Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products
Bockus, Andrew T, Lexa, Katrina W, Pye, Cameron R, Kalgutkar, Amit S, Gardner, Jarret W, Hund, Kathryn C. R, Hewitt, William M, Schwochert, Joshua A, Glassey, Emerson, Price, David A, Mathiowetz, Alan M, Liras, Spiros, Jacobson, Matthew P, Lokey, R. Scott
Published in Journal of medicinal chemistry (11.06.2015)
Published in Journal of medicinal chemistry (11.06.2015)
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Journal Article
Beyond cyclosporine A: conformation-dependent passive membrane permeabilities of cyclic peptide natural products
Ahlbach, Christopher L, Lexa, Katrina W, Bockus, Andrew T, Chen, Valerie, Crews, Phillip, Jacobson, Matthew P, Lokey, R Scott
Published in Future medicinal chemistry (01.01.2015)
Published in Future medicinal chemistry (01.01.2015)
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Journal Article
Structure–Activity Relationship and Molecular Mechanics Reveal the Importance of Ring Entropy in the Biosynthesis and Activity of a Natural Product
Tran, Hai L, Lexa, Katrina W, Julien, Olivier, Young, Travis S, Walsh, Christopher T, Jacobson, Matthew P, Wells, James A
Published in Journal of the American Chemical Society (22.02.2017)
Published in Journal of the American Chemical Society (22.02.2017)
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Journal Article
CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes
Dunbar, James B, Smith, Richard D, Yang, Chao-Yie, Ung, Peter Man-Un, Lexa, Katrina W, Khazanov, Nickolay A, Stuckey, Jeanne A, Wang, Shaomeng, Carlson, Heather A
Published in Journal of chemical information and modeling (26.09.2011)
Published in Journal of chemical information and modeling (26.09.2011)
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Journal Article
Combining traditional 2D and modern physical organic-derived descriptors to predict enhanced enantioselectivity for the key aza-Michael conjugate addition in the synthesis of Prevymis™ (letermovir)
Metsänen, Toni T, Lexa, Katrina W, Santiago, Celine B, Chung, Cheol K, Xu, Yingju, Liu, Zhijian, Humphrey, Guy R, Ruck, Rebecca T, Sherer, Edward C, Sigman, Matthew S
Published in Chemical science (Cambridge) (2018)
Published in Chemical science (Cambridge) (2018)
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Journal Article
Structure of a Peptidoglycan Amidase Effector Targeted to Gram-Negative Bacteria by the Type VI Secretion System
Chou, Seemay, Bui, Nhat Khai, Russell, Alistair B., Lexa, Katrina W., Gardiner, Taylor E., LeRoux, Michele, Vollmer, Waldemar, Mougous, Joseph D.
Published in Cell reports (Cambridge) (28.06.2012)
Published in Cell reports (Cambridge) (28.06.2012)
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Journal Article
A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions
Ji, Yining, Li, Hongming, Hyde, Alan M., Chen, Qinghao, Belyk, Kevin M., Lexa, Katrina W., Yin, Jingjun, Sherer, Edward C., Williamson, R. Thomas, Brunskill, Andrew, Ren, Sumei, Campeau, Louis-Charles, Davies, Ian W., Ruck, Rebecca T.
Published in Chemical science (Cambridge) (01.04.2017)
Published in Chemical science (Cambridge) (01.04.2017)
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Journal Article
Mechanistic Study of the Gas-Phase In-Source Hofmann Elimination of Doubly Quaternized Cinchona-Alkaloid Based Phase-Transfer Catalysts by (+)-Electrospray Ionization/Tandem Mass Spectrometry
Yang, Rong-Sheng, Sheng, Huaming, Lexa, Katrina W., Sherer, Edward C., Zhang, Li-Kang, Xiang, Bangping, Helmy, Roy, Mao, Bing
Published in Journal of the American Society for Mass Spectrometry (01.03.2017)
Published in Journal of the American Society for Mass Spectrometry (01.03.2017)
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Journal Article
Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field
Salisburg, Amanda M, Deline, Ashley L, Lexa, Katrina W, Shields, George C, Kirschner, Karl N
Published in Journal of computational chemistry (30.04.2009)
Published in Journal of computational chemistry (30.04.2009)
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Journal Article
Full Protein Flexibility Is Essential for Proper Hot-Spot Mapping
Lexa, Katrina W, Carlson, Heather A
Published in Journal of the American Chemical Society (19.01.2011)
Published in Journal of the American Chemical Society (19.01.2011)
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Journal Article
Rescue of a lysosomal storage disorder caused by Grn loss of function with a brain penetrant progranulin biologic
Logan, Todd, Simon, Matthew J., Rana, Anil, Cherf, Gerald M., Srivastava, Ankita, Davis, Sonnet S., Low, Ray Lieh Yoon, Chiu, Chi-Lu, Fang, Meng, Huang, Fen, Bhalla, Akhil, Llapashtica, Ceyda, Prorok, Rachel, Pizzo, Michelle E., Calvert, Meredith E.K., Sun, Elizabeth W., Hsiao-Nakamoto, Jennifer, Rajendra, Yashas, Lexa, Katrina W., Srivastava, Devendra B., van Lengerich, Bettina, Wang, Junhua, Robles-Colmenares, Yaneth, Kim, Do Jin, Duque, Joseph, Lenser, Melina, Earr, Timothy K., Nguyen, Hoang, Chau, Roni, Tsogtbaatar, Buyankhishig, Ravi, Ritesh, Skuja, Lukas L., Solanoy, Hilda, Rosen, Howard J., Boeve, Bradley F., Boxer, Adam L., Heuer, Hilary W., Dennis, Mark S., Kariolis, Mihalis S., Monroe, Kathryn M., Przybyla, Laralynne, Sanchez, Pascal E., Meisner, Rene, Diaz, Dolores, Henne, Kirk R., Watts, Ryan J., Henry, Anastasia G., Gunasekaran, Kannan, Astarita, Giuseppe, Suh, Jung H., Lewcock, Joseph W., DeVos, Sarah L., Di Paolo, Gilbert
Published in Cell (02.09.2021)
Published in Cell (02.09.2021)
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Journal Article
Ticks Resist Skin Commensals with Immune Factor of Bacterial Origin
Hayes, Beth M., Radkov, Atanas D., Yarza, Fauna, Flores, Sebastian, Kim, Jungyun, Zhao, Ziyi, Lexa, Katrina W., Marnin, Liron, Biboy, Jacob, Bowcut, Victoria, Vollmer, Waldemar, Pedra, Joao H.F., Chou, Seemay
Published in Cell (10.12.2020)
Published in Cell (10.12.2020)
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Journal Article
Asymmetric Hydrogen Bonding Catalysis for the Synthesis of Dihydroquinazoline-Containing Antiviral, Letermovir
Chung, Cheol K, Liu, Zhijian, Lexa, Katrina W, Andreani, Teresa, Xu, Yingju, Ji, Yining, DiRocco, Daniel A, Humphrey, Guy R, Ruck, Rebecca T
Published in Journal of the American Chemical Society (09.08.2017)
Published in Journal of the American Chemical Society (09.08.2017)
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Journal Article
Improving Protocols for Protein Mapping through Proper Comparison to Crystallography Data
Lexa, Katrina W, Carlson, Heather A
Published in Journal of chemical information and modeling (25.02.2013)
Published in Journal of chemical information and modeling (25.02.2013)
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Journal Article