Martha S. Head

According to our database, Martha S. Head authored at least 7 papers between 2001 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.

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

J. Chem. Inf. Model., March, 2023

2022

High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.

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

J. Chem. Inf. Model., 2022

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery.

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

Proceedings of the Tenth International Conference on Learning Representations, 2022

2014

Structure-guided optimization of small molecule c-Abl activators.

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

J. Comput. Aided Mol. Des., 2014

2012

Computer-aided molecular design under the SWOTlight.

Darren V. S. Green, Andrew R. Leach, Martha S. Head

J. Comput. Aided Mol. Des., 2012

2007

Validation Studies of the Site-Directed Docking Program LibDock.

Shashidhar N. Rao, Martha S. Head, Amit Kulkarni, Judith M. LaLonde

J. Chem. Inf. Model., 2007

2001

Structure-based combinatorial library design: Discovery of non-peptidic inhibitors of caspases 3 and 8.

Martha S. Head, M. Dominic Ryan, Dennis Lee, Yanhong Feng, Cheryl A. Janson, Nestor O. Concha, Paul M. Keller, Walter E. deWolf Jr.

J. Comput. Aided Mol. Des., 2001