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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| 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 |