Docking and scoring in virtual screening for drug discovery: methods and applications
Bajorath, Jürgen, Kitchen, Douglas B, Decornez, Hélène, Furr, John R
Published in Nature reviews. Drug discovery (01.11.2004)
Published in Nature reviews. Drug discovery (01.11.2004)
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Journal Article
Model-driven discovery of synergistic inhibitors against E. coli and S. enterica serovar Typhimurium targeting a novel synthetic lethal pair, aldA and prpC
Aziz, Ramy K, Khaw, Valerie L, Monk, Jonathan M, Brunk, Elizabeth, Lewis, Robert, Loh, Suh I, Mishra, Arti, Nagle, Amrita A, Satyanarayana, Chitkala, Dhakshinamoorthy, Saravanakumar, Luche, Michele, Kitchen, Douglas B, Andrews, Kathleen A, Palsson, Bernhard Ø, Charusanti, Pep
Published in Frontiers in microbiology (23.09.2015)
Published in Frontiers in microbiology (23.09.2015)
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Computational models to predict blood-brain barrier permeation and CNS activity
Subramanian, Govindan, Kitchen, Douglas B
Published in Journal of computer-aided molecular design (01.10.2003)
Published in Journal of computer-aided molecular design (01.10.2003)
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Journal Article
Design, Synthesis, and Preclinical Efficacy of Novel Nonretinoid Antagonists of Retinol-Binding Protein 4 in the Mouse Model of Hepatic Steatosis
Cioffi, Christopher L, Racz, Boglarka, Varadi, Andras, Freeman, Emily E, Conlon, Michael P, Chen, Ping, Zhu, Lei, Kitchen, Douglas B, Barnes, Keith D, Martin, William H, Pearson, Paul G, Johnson, Graham, Blaner, William S, Petrukhin, Konstantin
Published in Journal of medicinal chemistry (13.06.2019)
Published in Journal of medicinal chemistry (13.06.2019)
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Journal Article
Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine
Kharenko, Olesya A, Patel, Reena G, Brown, S. David, Calosing, Cyrus, White, Andre, Lakshminarasimhan, Damodharan, Suto, Robert K, Duffy, Bryan C, Kitchen, Douglas B, McLure, Kevin G, Hansen, Henrik C, van der Horst, Edward H, Young, Peter R
Published in Journal of medicinal chemistry (27.09.2018)
Published in Journal of medicinal chemistry (27.09.2018)
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Journal Article
Design, Selection, and Evaluation of a General Kinase-Focused Library
Decornez, Hélène, Gulyás-Forró, Anna, Papp, Ákos, Szabó, Miklós, Sármay, Gabriella, Hajdú, István, Cseh, Sándor, Dormán, György, Kitchen, Douglas B.
Published in ChemMedChem (03.08.2009)
Published in ChemMedChem (03.08.2009)
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Design, Synthesis, and Evaluation of Nonretinoid Retinol Binding Protein 4 Antagonists for the Potential Treatment of Atrophic Age-Related Macular Degeneration and Stargardt Disease
Cioffi, Christopher L, Dobri, Nicoleta, Freeman, Emily E, Conlon, Michael P, Chen, Ping, Stafford, Douglas G, Schwarz, Daniel M. C, Golden, Kathy C, Zhu, Lei, Kitchen, Douglas B, Barnes, Keith D, Racz, Boglarka, Qin, Qiong, Michelotti, Enrique, Cywin, Charles L, Martin, William H, Pearson, Paul G, Johnson, Graham, Petrukhin, Konstantin
Published in Journal of medicinal chemistry (25.09.2014)
Published in Journal of medicinal chemistry (25.09.2014)
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Journal Article
Bicyclic [3.3.0]-Octahydrocyclopenta[c]pyrrolo Antagonists of Retinol Binding Protein 4: Potential Treatment of Atrophic Age-Related Macular Degeneration and Stargardt Disease
Cioffi, Christopher L, Racz, Boglarka, Freeman, Emily E, Conlon, Michael P, Chen, Ping, Stafford, Douglas G, Schwarz, Daniel M. C, Zhu, Lei, Kitchen, Douglas B, Barnes, Keith D, Dobri, Nicoleta, Michelotti, Enrique, Cywin, Charles L, Martin, William H, Pearson, Paul G, Johnson, Graham, Petrukhin, Konstantin
Published in Journal of medicinal chemistry (13.08.2015)
Published in Journal of medicinal chemistry (13.08.2015)
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Journal Article
The design and synthesis of novel SGLT2 inhibitors: C-glycosides with benzyltriazolopyridinone and phenylhydantoin as the aglycone moieties
Guo, Cheng, Hu, Min, DeOrazio, Russell J., Usyatinsky, Alexander, Fitzpatrick, Kevin, Zhang, Zhenjun, Maeng, Jun-Ho, Kitchen, Douglas B., Tom, Susan, Luche, Michele, Khmelnitsky, Yuri, Mhyre, Andrew J., Guzzo, Peter R., Liu, Shuang
Published in Bioorganic & medicinal chemistry (01.07.2014)
Published in Bioorganic & medicinal chemistry (01.07.2014)
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Journal Article
A humanized monoclonal antibody targeting an ectonucleotidase rescues cardiac metabolism and heart function after myocardial infarction
Li, Shen, Tao, Bo, Wan, Jijun, Montecino-Rodriguez, Enca, Wang, Ping, Ma, Feiyang, Sun, Baiming, Gu, Yiqian, Ramadoss, Sivakumar, Su, Lianjiu, Sun, Qihao, Hoeve, Johanna Ten, Stiles, Linsey, Collins, Jeffrey, van Dam, R Michael, Tamboline, Mikayla, Taschereau, Richard, Shirihai, Orian, Kitchen, Douglas B, Pellegrini, Matteo, Graeber, Thomas, Dorshkind, Kenneth, Xu, Shili, Deb, Arjun
Published in Cell reports. Medicine (17.10.2024)
Published in Cell reports. Medicine (17.10.2024)
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Journal Article
Discovery of Small‐Molecule Antibiotics against a Unique tRNA‐Mediated Regulation of Transcription in Gram‐Positive Bacteria
Frohlich, Kyla M., Weintraub, Spencer F., Bell, Janeen T., Todd, Gabrielle C., Väre, Ville Y. P., Schneider, Ryan, Kloos, Zachary A., Tabe, Ebot S., Cantara, William A., Stark, Caren J., Onwuanaibe, Urenna J., Duffy, Bryan C., Basanta‐Sanchez, Maria, Kitchen, Douglas B., McDonough, Kathleen A., Agris, Paul F.
Published in ChemMedChem (03.04.2019)
Published in ChemMedChem (03.04.2019)
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Journal Article
Lead Optimization toward Proof-of-Concept Tools for Huntington’s Disease within a 4‑(1H‑Pyrazol-4-yl)pyrimidine Class of Pan-JNK Inhibitors
Wityak, John, McGee, Kevin F, Conlon, Michael P, Song, Ren Hua, Duffy, Bryan C, Clayton, Brent, Lynch, Michael, Wang, Gwen, Freeman, Emily, Haber, James, Kitchen, Douglas B, Manning, David D, Ismail, Jiffry, Khmelnitsky, Yuri, Michels, Peter, Webster, Jeff, Irigoyen, Macarena, Luche, Michele, Hultman, Monica, Bai, Mei, Kuok, IokTeng D, Newell, Ryan, Lamers, Marieke, Leonard, Philip, Yates, Dawn, Matthews, Kim, Ongeri, Lynette, Clifton, Steve, Mead, Tania, Deupree, Susan, Wheelan, Pat, Lyons, Kathy, Wilson, Claire, Kiselyov, Alex, Toledo-Sherman, Leticia, Beconi, Maria, Muñoz-Sanjuan, Ignacio, Bard, Jonathan, Dominguez, Celia
Published in Journal of medicinal chemistry (09.04.2015)
Published in Journal of medicinal chemistry (09.04.2015)
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Journal Article
Systems biology-guided identification of synthetic lethal gene pairs and its potential use to discover antibiotic combinations
Aziz, Ramy K., Monk, Jonathan M., Lewis, Robert M., In Loh, Suh, Mishra, Arti, Abhay Nagle, Amrita, Satyanarayana, Chitkala, Dhakshinamoorthy, Saravanakumar, Luche, Michele, Kitchen, Douglas B., Andrews, Kathleen A., Fong, Nicole L., Li, Howard J., Palsson, Bernhard O., Charusanti, Pep
Published in Scientific reports (04.11.2015)
Published in Scientific reports (04.11.2015)
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Journal Article
Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design
Duffy, Bryan C., Liu, Shuang, Martin, Gregory S., Wang, Ruifang, Hsia, Ming Min, Zhao, He, Guo, Cheng, Ellis, Michael, Quinn, John F., Kharenko, Olesya A., Norek, Karen, Gesner, Emily M., Young, Peter R., McLure, Kevin G., Wagner, Gregory S., Lakshminarasimhan, Damodharan, White, Andre, Suto, Robert K., Hansen, Henrik C., Kitchen, Douglas B.
Published in Bioorganic & medicinal chemistry letters (15.07.2015)
Published in Bioorganic & medicinal chemistry letters (15.07.2015)
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Journal Article
4-Phenyl tetrahydroisoquinolines as dual norepinephrine and dopamine reuptake inhibitors
Pechulis, Anthony D., Beck, James P., Curry, Matt A., Wolf, Mark A., Harms, Arthur E., Xi, Ning, Opalka, Chet, Sweet, Mark P., Yang, Zhicai, Vellekoop, A. Samuel, Klos, Andrew M., Crocker, Peter J., Hassler, Carla, Laws, Mia, Kitchen, Douglas B., Smith, Mark A., Olson, Richard E., Liu, Shuang, Molino, Bruce F.
Published in Bioorganic & medicinal chemistry letters (01.12.2012)
Published in Bioorganic & medicinal chemistry letters (01.12.2012)
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Journal Article
5-Functionalized indazoles as glucocorticoid receptor agonists
Bai, Mei, Carr, Grant, DeOrazio, Russell J., Friedrich, Thomas D., Dobritsa, Svetlana, Fitzpatrick, Kevin, Guzzo, Peter R., Kitchen, Douglas B., Lynch, Michael A., Peace, Denise, Sajad, Mohammed, Usyatinsky, Alexander, Wolf, Mark A.
Published in Bioorganic & medicinal chemistry letters (15.05.2010)
Published in Bioorganic & medicinal chemistry letters (15.05.2010)
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