Cargando…
Exploring QSAR models for activity-cliff prediction
INTRODUCTION AND METHODOLOGY: Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs). It has been hypothesised that QSAR models struggle to predict ACs and that ACs...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2023
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10107580/ https://www.ncbi.nlm.nih.gov/pubmed/37069675 http://dx.doi.org/10.1186/s13321-023-00708-w |