Ligand Binding Efficiency: Trends, Physical Basis, and Implications
Reynolds, Charles H, Tounge, Brett A, Bembenek, Scott D
Published in Journal of medicinal chemistry (24.04.2008)
Published in Journal of medicinal chemistry (24.04.2008)
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D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings
Gaieb, Zied, Parks, Conor D., Chiu, Michael, Yang, Huanwang, Shao, Chenghua, Walters, W. Patrick, Lambert, Millard H., Nevins, Neysa, Bembenek, Scott D., Ameriks, Michael K., Mirzadegan, Tara, Burley, Stephen K., Amaro, Rommie E., Gilson, Michael K.
Published in Journal of computer-aided molecular design (01.01.2019)
Published in Journal of computer-aided molecular design (01.01.2019)
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D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
Parks, Conor D., Gaieb, Zied, Chiu, Michael, Yang, Huanwang, Shao, Chenghua, Walters, W. Patrick, Jansen, Johanna M., McGaughey, Georgia, Lewis, Richard A., Bembenek, Scott D., Ameriks, Michael K., Mirzadegan, Tara, Burley, Stephen K., Amaro, Rommie E., Gilson, Michael K.
Published in Journal of computer-aided molecular design (01.02.2020)
Published in Journal of computer-aided molecular design (01.02.2020)
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Ligand efficiency and fragment-based drug discovery
Bembenek, Scott D., Tounge, Brett A., Reynolds, Charles H.
Published in Drug discovery today (01.03.2009)
Published in Drug discovery today (01.03.2009)
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Journal Article
Discovery, Optimization, and Evaluation of Potent and Highly Selective PI3Kγ–PI3Kδ Dual Inhibitors
Jia, Hong, Dai, Guangxiu, Su, Weiguo, Xiao, Kun, Weng, Jianyang, Zhang, Zhulin, Wang, Qing, Yuan, Tianhai, Shi, Fuying, Zhang, Zheng, Chen, Wei, Sai, Yang, Wang, Jian, Li, Xiong, Cai, Yu, Yu, Jun, Ren, Ping, Venable, Jennifer, Rao, Tadimeti, Edwards, James P, Bembenek, Scott D
Published in Journal of medicinal chemistry (23.05.2019)
Published in Journal of medicinal chemistry (23.05.2019)
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Journal Article
The role of molecular size in ligand efficiency
Reynolds, Charles H., Bembenek, Scott D., Tounge, Brett A.
Published in Bioorganic & medicinal chemistry letters (01.08.2007)
Published in Bioorganic & medicinal chemistry letters (01.08.2007)
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Journal Article
Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton’s Tyrosine Kinase
Tichenor, Mark S., Wiener, John J. M., Rao, Navin L., Bacani, Genesis M., Wei, Jianmei, Pooley Deckhut, Charlotte, Barbay, J. Kent, Kreutter, Kevin D., Chang, Leon, Clancy, Kathleen W., Murrey, Heather E., Wang, Weixue, Ahn, Kay, Huber, Michael, Rex, Elizabeth, Coe, Kevin J., Wu, Jiejun, Rui, Haopeng, Sepassi, Kia, Gaudiano, Marcello, Bekkers, Mariette, Cornelissen, Ivo, Packman, Kathryn, Seierstad, Mark, Xiouras, Christos, Bembenek, Scott D., Alexander, Richard, Milligan, Cynthia, Balasubramanian, Sriram, Lebsack, Alec D., Venable, Jennifer D., Philippar, Ulrike, Edwards, James P., Hirst, Gavin
Published in Journal of medicinal chemistry (10.11.2022)
Published in Journal of medicinal chemistry (10.11.2022)
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Journal Article
A Prospective Virtual Screening Study: Enriching Hit Rates and Designing Focus Libraries To Find Inhibitors of PI3Kδ and PI3Kγ
Damm-Ganamet, Kelly L, Bembenek, Scott D, Venable, Jennifer W, Castro, Glenda G, Mangelschots, Lieve, Peeters, Daniëlle C. G, Mcallister, Heather M, Edwards, James P, Disepio, Daniel, Mirzadegan, Taraneh
Published in Journal of medicinal chemistry (12.05.2016)
Published in Journal of medicinal chemistry (12.05.2016)
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Pharmacological characterization of 1-(5-chloro-6-(trifluoromethoxy)-1H-benzoimidazol-2-yl)-1H-pyrazole-4-carboxylic acid (JNJ-42041935), a potent and selective hypoxia-inducible factor prolyl hydroxylase inhibitor
Barrett, Terrance D, Palomino, Heather L, Brondstetter, Theresa I, Kanelakis, Kimon C, Wu, Xiaodong, Haug, Peter V, Yan, Wen, Young, Andrew, Hua, Hong, Hart, Juliet C, Tran, Da-Thao, Venkatesan, Hariharan, Rosen, Mark D, Peltier, Hillary M, Sepassi, Kia, Rizzolio, Michele C, Bembenek, Scott D, Mirzadegan, Tara, Rabinowitz, Michael H, Shankley, Nigel P
Published in Molecular pharmacology (01.06.2011)
Published in Molecular pharmacology (01.06.2011)
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Journal Article
Discovery of a Potent and Selective Covalent Inhibitor of Bruton’s Tyrosine Kinase with Oral Anti-Inflammatory Activity
Tichenor, Mark S, Wiener, John J. M, Rao, Navin L, Pooley Deckhut, Charlotte, Barbay, J. Kent, Kreutter, Kevin D, Bacani, Genesis M, Wei, Jianmei, Chang, Leon, Murrey, Heather E, Wang, Weixue, Ahn, Kay, Huber, Michael, Rex, Elizabeth, Coe, Kevin J, Wu, JieJun, Seierstad, Mark, Bembenek, Scott D, Leonard, Kristi A, Lebsack, Alec D, Venable, Jennifer D, Edwards, James P
Published in ACS medicinal chemistry letters (13.05.2021)
Published in ACS medicinal chemistry letters (13.05.2021)
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Journal Article
Lead identification of acetylcholinesterase inhibitors-histamine H3 receptor antagonists from molecular modeling
BEMBENEK, Scott D, KEITH, John M, LETAVIC, Michael A, APODACA, Richard, BARBIER, Ann J, DVORAK, Lisa, ALUISIO, Leah, MILLER, Kirsten L, LOVENBERG, Timothy W, CARRUTHERS, Nicholas I
Published in Bioorganic & medicinal chemistry (15.03.2008)
Published in Bioorganic & medicinal chemistry (15.03.2008)
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Three-dimensional models of histamine H3 receptor antagonist complexes and their pharmacophore
Axe, Frank U, Bembenek, Scott D, Szalma, Sándor
Published in Journal of molecular graphics & modelling (01.05.2006)
Published in Journal of molecular graphics & modelling (01.05.2006)
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Journal Article
Beyond Traditional Structure-Based Drug Design: The Role of Iron Complexation, Strain, and Water in the Binding of Inhibitors for Hypoxia-Inducible Factor Prolyl Hydroxylase 2
Bembenek, Scott D, Venkatesan, Hariharan, Peltier, Hillary M, Rosen, Mark D, Barrett, Terrance D, Kanelakis, Kimon C, Palomino, Heather L, Brondstetter, Theresa I, Mirzadegan, Taraneh, Rabinowitz, Michael H
Published in ACS omega (30.04.2019)
Published in ACS omega (30.04.2019)
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Journal Article
Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors
Ameriks, Michael K., Bembenek, Scott D., Burdett, Matthew T., Choong, Ingrid C., Edwards, James P., Gebauer, Damara, Gu, Yin, Karlsson, Lars, Purkey, Hans E., Staker, Bart L., Sun, Siquan, Thurmond, Robin L., Zhu, Jian
Published in Bioorganic & medicinal chemistry letters (15.07.2010)
Published in Bioorganic & medicinal chemistry letters (15.07.2010)
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Journal Article
Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements
Ameriks, Michael K., Axe, Frank U., Bembenek, Scott D., Edwards, James P., Gu, Yin, Karlsson, Lars, Randal, Mike, Sun, Siquan, Thurmond, Robin L., Zhu, Jian
Published in Bioorganic & medicinal chemistry letters (01.11.2009)
Published in Bioorganic & medicinal chemistry letters (01.11.2009)
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Journal Article
A novel B-RAF inhibitor blocks interleukin-8 (IL-8) synthesis in human melanoma xenografts, revealing IL-8 as a potential pharmacodynamic biomarker
Crawford, Shelby, Belajic, Daniel, Wei, Jianmei, Riley, Jason P, Dunford, Paul J, Bembenek, Scott, Fourie, Anne, Edwards, James P, Karlsson, Lars, Brunmark, Anders, Wolin, Ronald L, Blevitt, Jonathan M
Published in Molecular cancer therapeutics (01.03.2008)
Published in Molecular cancer therapeutics (01.03.2008)
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Journal Article
Dual binding site inhibitors of B-RAF kinase
Wolin, Ronald L., Bembenek, Scott D., Wei, Jianmei, Crawford, Shelby, Lundeen, Katherine, Brunmark, Anders, Karlsson, Lars, Edwards, James P., Blevitt, Jonathan M.
Published in Bioorganic & medicinal chemistry (01.05.2008)
Published in Bioorganic & medicinal chemistry (01.05.2008)
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Journal Article
Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues
Rosen, Mark D, Venkatesan, Hariharan, Peltier, Hillary M, Bembenek, Scott D, Kanelakis, Kimon C, Zhao, Lucy X, Leonard, Barry E, Hocutt, Frances M, Wu, Xiaodong, Palomino, Heather L, Brondstetter, Theresa I, Haugh, Peter V, Cagnon, Laurence, Yan, Wen, Liotta, Lisa A, Young, Andrew, Mirzadegan, Tara, Shankley, Nigel P, Barrett, Terrance D, Rabinowitz, Michael H
Published in ACS medicinal chemistry letters (09.12.2010)
Published in ACS medicinal chemistry letters (09.12.2010)
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