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| High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor A Clyde, S Galanie, DW Kneller, H Ma, Y Babuji, B Blaiszik, A Brace, ... Journal of chemical information and modeling 62 (1), 116-128, 2021 | 80 | 2021 |
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| A cross-study analysis of drug response prediction in cancer cell lines F Xia, J Allen, P Balaprakash, T Brettin, C Garcia-Cardona, A Clyde, ... Briefings in bioinformatics 23 (1), bbab356, 2022 | 48 | 2022 |
| GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics M Zvyagin, A Brace, K Hippe, Y Deng, B Zhang, CO Bohorquez, A Clyde, ... The International Journal of High Performance Computing Applications 37 (6 …, 2023 | 40 | 2023 |
| Structural, electronic, and electrostatic determinants for inhibitor binding to subsites S1 and S2 in SARS-CoV-2 main protease DW Kneller, H Li, S Galanie, G Phillips, A Labbé, KL Weiss, Q Zhang, ... Journal of medicinal chemistry 64 (23), 17366-17383, 2021 | 36 | 2021 |
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| Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high-performance computers AP Bhati, S Wan, D Alfè, AR Clyde, M Bode, L Tan, M Titov, A Merzky, ... Interface focus 11 (6), 20210018, 2021 | 34 | 2021 |
| Impeccable: Integrated modeling pipeline for covid cure by assessing better leads AA Saadi, D Alfe, Y Babuji, A Bhati, B Blaiszik, A Brace, T Brettin, K Chard, ... Proceedings of the 50th International Conference on Parallel Processing, 1-12, 2021 | 33 | 2021 |
| Targeting sars-cov-2 with ai-and hpc-enabled lead generation: A first data release Y Babuji, B Blaiszik, T Brettin, K Chard, R Chard, A Clyde, I Foster, Z Hong, ... arXiv preprint arXiv:2006.02431, 2020 | 25 | 2020 |
| Deep learning methods for drug response prediction in cancer: predominant and emerging trends A Partin, TS Brettin, Y Zhu, O Narykov, A Clyde, J Overbeek, RL Stevens Frontiers in medicine 10, 1086097, 2023 | 22 | 2023 |
| Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ... Science 382 (6671), eabo7201, 2023 | 21 | 2023 |
| Scalable HPC & AI infrastructure for COVID-19 therapeutics H Lee, A Merzky, L Tan, M Titov, M Turilli, D Alfe, A Bhati, A Brace, ... Proceedings of the Platform for Advanced Scientific Computing Conference, 1-13, 2021 | 20 | 2021 |
| Learning curves for drug response prediction in cancer cell lines A Partin, T Brettin, YA Evrard, Y Zhu, H Yoo, F Xia, S Jiang, A Clyde, ... BMC bioinformatics 22, 1-18, 2021 | 18 | 2021 |
| Intelligent resolution: Integrating cryo-em with ai-driven multi-resolution simulations to observe the sars-cov-2 replication-transcription machinery in action A Trifan, D Gorgun, Z Li, A Brace, M Zvyagin, H Ma, A Clyde, D Clark, ... bioRxiv, 2021.10. 09.463779, 2021 | 12 | 2021 |
| Spatial graph attention and curiosity-driven policy for antiviral drug discovery Y Wu, M Cashman, N Choma, ET Prates, VGM Vergara, M Shah, A Chen, ... arXiv preprint arXiv:2106.02190, 2021 | 11 | 2021 |
| AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection A Clyde, X Liu, T Brettin, H Yoo, A Partin, Y Babuji, B Blaiszik, ... Scientific reports 13 (1), 2105, 2023 | 10 | 2023 |
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