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Molecular optimization by capturing chemist’s intuition using deep neural networks
A main challenge in drug discovery is finding molecules with a desirable balance of multiple properties. Here, we focus on the task of molecular optimization, where the goal is to optimize a given starting molecule towards desirable properties. This task can be framed as a machine translation proble...
| 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/PMC7980633/ https://www.ncbi.nlm.nih.gov/pubmed/33743817 http://dx.doi.org/10.1186/s13321-021-00497-0 |