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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...

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Detalles Bibliográficos
Autores principales: Pereira, Tiago O., Abbasi, Maryam, Oliveira, Rita I., Guedes, Romina A., Salvador, Jorge A. R., Arrais, Joel P.
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