Cargando…
CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method
BACKGROUND: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach...
| Autores principales: | , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
BioMed Central
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8218488/ https://www.ncbi.nlm.nih.gov/pubmed/34157976 http://dx.doi.org/10.1186/s12859-021-04214-4 |