Cargando…
Large-Scale Predictions of Compound Potency with Original and Modified Activity Classes Reveal General Prediction Characteristics and Intrinsic Limitations of Conventional Benchmarking Calculations
Predicting compound potency is a major task in computational medicinal chemistry, for which machine learning is often applied. This study systematically predicted compound potency values for 367 target-based compound activity classes from medicinal chemistry using a preferred machine learning approa...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10143224/ https://www.ncbi.nlm.nih.gov/pubmed/37111287 http://dx.doi.org/10.3390/ph16040530 |