| Ai-accelerated design of targeted covalent inhibitors for SARS-CoV-2 RP Joshi, KJ Schultz, JW Wilson, A Kruel, RA Varikoti, CJ Kombala, ... Journal of Chemical Information and Modeling 63 (5), 1438-1453, 2023 | 8 | 2023 |
| Mechanistic investigation of SARS-CoV-2 main protease to accelerate design of covalent inhibitors H Kim, D Hauner, JA Laureanti, K Agustin, S Raugei, N Kumar Scientific Reports 12 (1), 21037, 2022 | 4 | 2022 |
| Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease RA Varikoti, KJ Schultz, CJ Kombala, A Kruel, KR Brandvold, M Zhou, ... Journal of Computer-Aided Molecular Design 37 (8), 339-355, 2023 | 2 | 2023 |
| Scaffold-Based Multi-Objective Drug Candidate Optimization A Kruel, AD McNaughton, N Kumar arXiv preprint arXiv:2301.07175, 2022 | 1 | 2022 |
| CACTUS: Chemistry Agent Connecting Tool-Usage to Science AD McNaughton, G Ramalaxmi, A Kruel, CR Knutson, RA Varikoti, ... arXiv preprint arXiv:2405.00972, 2024 | | 2024 |
| Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins SM Thibert, DJ Reid, JW Wilson, R Varikoti, N Maltseva, KJ Schultz, ... Journal of the American Society for Mass Spectrometry 35 (5), 912-921, 2024 | | 2024 |
| High-throughput native mass spectrometry as experimental validation for in silico drug design M Zhou, KJ Schultz, JW Wilson, A Kruel, SM Thibert, CC Bracken, ... Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), 2022 | | 2022 |
| Machine Learning-driven Molecular Design for Therapeutic Discovery RA Varikoti, KJ Schultz, M Zhou, CJ Kombala Nanayakkara Thambiliya, ... Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), 2022 | | 2022 |
