Incorporating Target-Specific Pharmacophoric Information into Deep Generative Models for Fragment Elaboration

[Image: see text] Despite recent interest in deep generative models for scaffold elaboration, their applicability to fragment-to-lead campaigns has so far been limited. This is primarily due to their inability to account for local protein structure or a user’s design hypothesis. We propose a novel m...

Descripción completa

Detalles Bibliográficos
Autores principales: Hadfield, Thomas E., Imrie, Fergus, Merritt, Andy, Birchall, Kristian, Deane, Charlotte M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9131447/
https://www.ncbi.nlm.nih.gov/pubmed/35499971
http://dx.doi.org/10.1021/acs.jcim.1c01311

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9131447/
https://www.ncbi.nlm.nih.gov/pubmed/35499971
http://dx.doi.org/10.1021/acs.jcim.1c01311

Ejemplares similares