Cargando…
Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information
In this work, we develop a method for generating targeted hit compounds by applying deep reinforcement learning and attention mechanisms to predict binding affinity against a biological target while considering stereochemical information. The novelty of this work is a deep model Predictor that can e...
| 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/PMC10618333/ https://www.ncbi.nlm.nih.gov/pubmed/37847342 http://dx.doi.org/10.1007/s10822-023-00539-9 |