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)

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)

Computer-aided molecular design under the SWOTlight. - Darren V. S. Green; Andrew R. Leach; Martha S. Head (J. Comput. Aided Mol. Des., 2012)

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; et al. (J. Comput. Aided Mol. Des., 2014)

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; et al. (ICLR, 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; et al. (J. Chem. Inf. Model., 2022)

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; et al. (J. Chem. Inf. Model., 2023)