TY - RPRT TI - Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV- 2 main protease AU - Varikoti, Rohith Anand AU - Schultz, Katherine J. AU - Kombala, Chathuri J. AU - Kruel, Agustin AU - Brandvold, Kristoffer R. AU - Zhou, Mowei AU - Kumar, Neeraj PY - 2023 DO - 10.1007/s10822-023-00509-1 UR - https://www.osti.gov/biblio/1988119 ID - 1988119 ER -