Cargando…

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

Deep generative models have shown the ability to devise both valid and novel chemistry, which could significantly accelerate the identification of bioactive compounds. Many current models, however, use molecular descriptors or ligand-based predictive methods to guide molecule generation towards a de...

Descripción completa

Detalles Bibliográficos
Autores principales: Thomas, Morgan, Smith, Robert T., O’Boyle, Noel M., de Graaf, Chris, Bender, Andreas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8117600/
https://www.ncbi.nlm.nih.gov/pubmed/33985583
http://dx.doi.org/10.1186/s13321-021-00516-0