未登录 Machine Learning ADME Models in Practice: Four Guidelines from a Successful Lead Optimization Case Study Rich, Alexander S.; Chan, Yvonne H.; Birnbaum, Benjamin; Haider, Kamran; Haimson, Joshua; Hale, Michael; Han, Yongxin; Hickman, William; Hoeflich, Klaus P.; Ortwine, Daniel; Ozen, Aysegul; Belanger, David 分享 收藏
Cryo-EM reveals an unprecedented binding site for NaV1.7 inhibitors enabling rational design of potent hybrid inhibitors Kschonsak, Marc; Jao, Christine C.; Arthur, Christopher P.; Rohou, Alexis L.; Bergeron, Philippe; Ortwine, Daniel F.; McKerrall, Steven J.; Hackos, David H.; Deng, Lunbin; Chen, Jun; Li, Tianbo; Dragovich, Peter S.; Volgraf, Matthew; Wright, Matthew R.; Payandeh, Jian; Ciferri, Claudio; Tellis, John C. 分享 收藏
GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER plus Breast Cancer Liang, Jun; Zbieg, Jason R.; Blake, Robert A.; Chang, Jae H.; Daly, Stephen; DiPasquale, Antonio G.; Friedman, Lori S.; Gelzleichter, Thomas; Gill, Matthew; Giltnane, Jennifer M.; Goodacre, Simon; Guan, Jane; Hartman, Steven J.; Ingalla, Ellen Rei; Kategaya, Lorn; Kiefer, James R.; Kleinheinz, Tracy; Labadie, Sharada S.; Lai, Tommy; Li, Jun; Liao, Jiangpeng; Liu, Zhiguo; Mody, Vidhi; McLean, Neville; Metcalfe, Ciara; Nannini, Michelle A.; Oeh, Jason; O'Rourke, Martin G.; Ortwine, Daniel F.; Ran, Yingqing; Ray, Nicholas C.; Roussel, Fabien; Sambrone, Amy; Sampath, Deepak; Schutt, Leah K.; Vinogradova, Maia; Wai, John; Wang, Tao; Wertz, Ingrid E.; White, Jonathan R.; Yeap, Siew Kuen; Young, Amy; Zhang, Birong; Zheng, Xiaoping; Zhou, Wei; Zhong, Yu; Wang, Xiaojing 分享 收藏
Discovery of Acyl-sulfonamide Nav1.7 Inhibitors GDC-0276 and GDC-0310 Safina, Brian S.; McKerrall, Steven J.; Sun, Shaoyi; Chen, Chien-An; Chowdhury, Sultan; Jia, Qi; Li, Jun; Zenova, Alla Y.; Andrez, Jean-Christophe; Bankar, Girish; Bergeron, Philippe; Chang, Jae H.; Chang, Elaine; Chen, Jun; Dean, Richard; Decker, Shannon M.; DiPasquale, Antonio; Focken, Thilo; Hemeon, Ivan; Khakh, Kuldip; Kim, Amy; Kwan, Rainbow; Lindgren, Andrea; Lin, Sophia; Maher, Jonathan; Mezeyova, Janette; Misner, Dinah; Nelkenbrecher, Karen; Pang, Jodie; Reese, Rebecca; Shields, Shannon D.; Sojo, Luis; Sheng, Tao; Verschoof, Henry; Waldbrook, Matthew; Wilson, Michael S.; Xie, Zhiwei; Young, Clint; Zabka, Tanja S.; Hackos, David H.; Ortwine, Daniel F.; White, Andrew D.; Johnson, J. P., Jr.; Robinette, C. Lee; Dehnhardt, Christoph M.; Cohen, Charles J.; Sutherlin, Daniel P. 分享 收藏
Structure- and Ligand-Based Discovery of Chromane Arylsulfonamide Nav1.7 Inhibitors for the Treatment of Chronic Pain McKerrall, Steven J.; Nguyen, Teresa; Lai, Kwong Wah; Bergeron, Philippe; Deng, Lunbin; DiPasquale, Antonio; Chang, Jae H.; Chen, Jun; Chernov-Rogan, Tania; Hackos, David H.; Maher, Jonathan; Ortwine, Daniel F.; Pang, Jodie; Payandeh, Jian; Proctor, William R.; Shields, Shannon D.; Vogt, Jennifer; Ji, Pengfei; Liu, Wenfeng; Ballini, Elisa; Schumann, Lilia; Tarozzo, Glauco; Bankar, Girish; Chowdhury, Sultan; Hasan, Abid; Johnson, J. P., Jr.; Khakh, Kuldip; Lin, Sophia; Cohen, Charles J.; Dehnhardt, Christoph M.; Safina, Brian S.; Sutherlin, Daniel P. 分享 收藏
Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison Nittinger, Eva; Gibbons, Paul; Eigenbrot, Charles; Davies, Doug R.; Maurer, Brigitte; Yu, Christine L.; Kiefer, James R.; Kuglstatter, Andreas; Murray, Jeremy; Ortwine, Daniel F.; Tang, Yong; Tsui, Vickie 分享 收藏
Identification of Selective Acyl Sulfonamide-Cycloalkylether Inhibitors of the Voltage-Gated Sodium Channel (Nav) 1.7 with Potent Analgesic Activity Sun, Shaoyi; Jia, Qj; Zenova, Alla Y.; Wilson, Michael S.; Chowdhury, Sultan; Focken, Thilo; Li, Jun; Decker, Shannon; Grimwood, Michael E.; Andrez, Jean-Christophe; Hemeon, Ivan; Sheng, Tao; Chen, Chien-An; White, Andy; Hackos, David H.; Deng, Lunbin; Bankar, Girish; Khakh, Kuldip; Chang, Elaine; Kwan, Rainbow; Lin, Sophia; Nelkenbrecher, Karen; Sellers, Benjamin D.; DiPasquale, Antonio G.; Chang, Jae; Pang, Jodie; Sojo, Luis; Lindgren, Andrea; Waldbrook, Matthew; Xie, Zhiwei; Young, Clint; Johnson, James P.; Robinette, C. Lee; Cohen, Charles J.; Safina, Brian S.; Sutherlin, Daniel P.; Ortwine, Daniel F.; Dehnhardt, Christoph M. 分享 收藏
Design of Conformationally Constrained Acyl Sulfonamide Isosteres: Identification of N-([1,2,4]Triazolo[4,3-a]pyridin-3-yl)methane-sulfonamidesas Potent and Selective hNav1.7 Inhibitors for the Treatment of Pain Focken, Thilo; Chowdhury, Sultan; Zenova, Alla; Grimwood, Michael E.; Chabot, Christine; Sheng, Tao; Hemeon, Ivan; Decker, Shannon M.; Wilson, Michael; Bichler, Paul; Jia, Qi; Sun, Shaoyi; Young, Clint; Lin, Sophia; Goodchild, Samuel J.; Shuart, Noah G.; Chang, Elaine; Xie, Zhiwei; Li, Bowen; Khakh, Kuldip; Bankar, Girish; Waldbrook, Matthew; Kwan, Rainbow; Nelkenbrecher, Karen; Tari, Parisa Karimi; Chahal, Navjot; Sojo, Luis; Robinette, C. Lee; White, Andrew D.; Chen, Chien-An; Zhang, Yi; Pang, Jodie; Chang, Jae H.; Hackos, David H.; Johnson, J. P.; Cohen, Charles J.; Ortwine, Daniel F.; Sutherlin, Daniel P.; Dehnhardt, Christoph M.; Safina, Brian S. 分享 收藏
Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development Crawford, James J. y; Johnson, Adam R.; Misner, Dinah L.; Belmont, Lisa D.; Castanedo, Georgette; Choy, Regina; Coraggio, Melis; Doug, Liming; Eigenbrot, Charles; Erickson, Rebecca; Ghilardi, Nico; Hau, Jonathan; Katewa, Arna; Kohli, Pawan Bir; Lee, Wendy; Lubach, Joseph W.; McKenzie, Brent S.; Ortwine, Daniel F.; Schutt, Leah; Tay, Suzanne; Wei, BinQing; Reif, Karin; Liu, Lichuan; Wong, Harvey; Young, Wendy B. 分享 收藏
Mechanism-specific assay design facilitates the discovery of Nav1.7-selective inhibitors 机制特异性分析设计有助于发现Nav1.7选择性抑制剂 Chernov-Rogan, Tania; Li, Tianbo; Lu, Gang; Verschoof, Henry; Khakh, Kuldip; Jones, Steven W.; Beresini, Maureen H.; Liu, Chang; Ortwine, Daniel F.; McKerrall, Steven J.; Hackos, David H.; Sutherlin, Daniel; Cohen, Charles J.; Chen, Jun 分享 收藏
Characterization of the effects of estrogen receptor alpha Y537S and D538G mutations on receptor pharmacology Hartman, Steven J.; Kleinheinz, Tracy; White, Jonathan; Daly, Stephen; Goodwin, Ria; Zhou, Wei; Liang, Jun; Wang, Xiaojing; Ortwine, Daniel F.; Friedman, Lori; O'Rourke, Martin; Metcalfe, Ciara; Blake, Robert A. 分享 收藏
Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties 发现具有改善的药物样特性的布鲁顿酪氨酸激酶的有效和选择性三环抑制剂 Wang, Xiaojing; Barbosa, James; Blomgren, Peter; Bremer, Meire C.; Chen, Jacob; Crawford, James J.; Deng, Wei; Dong, Liming; Eigenbrot, Charles; Gallion, Steve; Hau, Jonathon; Hu, Huiyong; Johnson, Adam R.; Katewa, Arna; Kropf, Jeffrey E.; Lee, Seung H.; Liu, Lichuan; Lubach, Joseph W.; Macaluso, Jen; Maciejewski, Pat; Mitchell, Scott A.; Ortwine, Daniel F.; DiPaolo, Julie; Reif, Karin; Scheerens, Heleen; Schmitt, Aaron; Wong, Harvey; Xiong, Jin-Ming; Xu, Jianjun; Zhao, Zhongdong; Zhou, Fusheng; Currie, Kevin S.; Young, Wendy B. 分享 收藏
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Battling Btk Mutants With Noncovalent Inhibitors That Overcome Cys481 and Thr474 Mutations Johnson, Adam R.; Kohli, Pawan Bir; Katewa, Arna; Gogol, Emily; Belmont, Lisa D.; Choy, Regina; Penuel, Elicia; Burton, Luciana; Eigenbrot, Charles; Yu, Christine; Ortwine, Daniel F.; Bowman, Krista; Franke, Yvonne; Tam, Christine; Estevez, Alberto; Mortara, Kyle; Wu, Jiansheng; Li, Hong; Lin, May; Bergeron, Philippe; Crawford, James J.; Young, Wendy B. 分享 收藏
Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors Heifetz, Alexander; Trani, Giancarlo; Aldeghi, Matteo; MacKinnon, Colin H.; McEwan, Paul A.; Brookfield, Frederick A.; Chudyk, Ewa I.; Bodkin, Mike; Pei, Zhonghua; Burch, Jason D.; Ortwine, Daniel F. 分享 收藏
Structural Basis of Nav1.7 Inhibition by an Isoform-Selective Small Molecule Antagonist Hackos, David H.; Ahuja, Shivani; Mukund, Susmith; Deng, Lunbin; Khakh, Kuldip; Chang, Elaine; Young, Clint; Lin, Sophia; Johnson, J. P., Jr.; Ortwine, Daniel F.; Safina, Brian S.; Sutherlin, Daniel P.; Cohen, Charles J.; Koth, Christopher M.; Payandeh, Jian 分享 收藏
An integrated suite of modeling tools that empower scientists in structure- and property-based drug design Feng, Jianwen A.; Aliagas, Ignacio; Bergeron, Philippe; Blaney, Jeff M.; Bradley, Erin K.; Koehler, Michael F. T.; Lee, Man-Ling; Ortwine, Daniel F.; Tsui, Vickie; Wu, Johnny; Gobbi, Alberto 分享 收藏
Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo 四氢吲唑作为Interleukin-2诱导型T细胞激酶抑制剂。第二部分。具有增强的体内效力，选择性和药效学调节的第二代类似物 Burch, Jason D.; Barrett, Kathy; Chen, Yuan; DeVoss, Jason; Eigenbrot, Charles; Goldsmith, Richard; Ismaili, M. Hicham A.; Lau, Kevin; Lin, Zhonghua; Ortwine, Daniel F.; Zarrin, Ali A.; McEwan, Paul A.; Barker, John J.; Ellebrandt, Claire; Kordt, Daniel; Stein, Daniel B.; Wang, Xiaolu; Chen, Yong; Hu, Baihua; Xu, Xiaofeng; Yuen, Po-Wai; Zhang, Yamin; Pei, Zhonghua 分享 收藏
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