TY  - RPRT
TI  - CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method
AU  - Zhang, Leili
AU  - Domeniconi, Giacomo
AU  - Yang, Chih-Chieh
AU  - Kang, Seung-gu
AU  - Zhou, Ruhong
AU  - Cong, Guojing
PY  - 2021
DO  - 10.1186/s12859-021-04214-4
UR  - https://www.osti.gov/biblio/1818647
ID  - 1818647
ER  -