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Martha S. Head
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2020 – today
- 2023
- [j6]Rajendra P. Joshi, Katherine J. Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J. Kombala, Daniel W. Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen B. Jonsson, Kristoffer R. Brandvold, Mowei Zhou, Martha S. Head, Andrey Kovalevsky, Neeraj Kumar:
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J. Chem. Inf. Model. 63(5): 1438-1453 (2023) - 2022
- [j5]Austin Clyde, Stephanie Galanie, Daniel W. Kneller, Heng Ma, Yadu N. Babuji, Ben Blaiszik, Alexander Brace, Thomas S. Brettin, Kyle Chard, Ryan Chard, Leighton Coates, Ian T. Foster, Darin Hauner, Vilmos Kertesz, Neeraj Kumar, Hyungro Lee, Zhuozhao Li, André Merzky, Jurgen G. Schmidt, Li Tan, Mikhail Titov, Anda Trifan, Matteo Turilli, Hubertus Van Dam, Srinivas C. Chennubhotla, Shantenu Jha, Andrey Kovalevsky, Arvind Ramanathan, Martha S. Head, Rick Stevens:
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J. Chem. Inf. Model. 62(1): 116-128 (2022) - [c1]Yulun Wu, Nicholas Choma, Andrew Deru Chen, Mikaela Cashman, Érica Teixeira Prates, Verónica G. Melesse Vergara, Manesh Shah, Austin Clyde, Thomas S. Brettin, Wibe Albert de Jong, Neeraj Kumar, Martha S. Head, Rick L. Stevens, Peter Nugent, Daniel A. Jacobson, James B. Brown:
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery. ICLR 2022 - 2021
- [i1]Yulun Wu, Nicholas Choma, Andrew Deru Chen, Mikaela Cashman, Érica T. Prates, Manesh Shah, Verónica G. Melesse Vergara, Austin Clyde, Thomas S. Brettin, Wibe A. de Jong, Neeraj Kumar, Martha S. Head, Rick L. Stevens, Peter Nugent, Daniel A. Jacobson, James B. Brown:
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery. CoRR abs/2106.02190 (2021)
2010 – 2019
- 2014
- [j4]Xuan Hong, Ping Cao, Yoshiaki Washio, Graham Simpson, Nino Campobasso, Jingsong Yang, Jennifer Borthwick, George Burton, Julien Chabanet, Sophie Bertrand, Helen Evans, Robert J. Young, Junya Qu, Hu Li, Josh Cottom, Paris Ward, Hong Zhang, Thau Ho, Donghui Qin, Siegfried Christensen, Martha S. Head:
Structure-guided optimization of small molecule c-Abl activators. J. Comput. Aided Mol. Des. 28(2): 75-87 (2014) - 2012
- [j3]Darren V. S. Green, Andrew R. Leach, Martha S. Head:
Computer-aided molecular design under the SWOTlight. J. Comput. Aided Mol. Des. 26(1): 51-56 (2012)
2000 – 2009
- 2007
- [j2]Shashidhar N. Rao, Martha S. Head, Amit Kulkarni, Judith M. LaLonde:
Validation Studies of the Site-Directed Docking Program LibDock. J. Chem. Inf. Model. 47(6): 2159-2171 (2007) - 2001
- [j1]Martha S. Head, M. Dominic Ryan, Dennis Lee, Yanhong Feng, Cheryl A. Janson, Nestor O. Concha, Paul M. Keller, Walter E. deWolf Jr.:
Structure-based combinatorial library design: Discovery of non-peptidic inhibitors of caspases 3 and 8. J. Comput. Aided Mol. Des. 15(12): 1105-1117 (2001)
Coauthor Index
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