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Efficient multi-objective molecular optimization in a continuous latent space
One of the main challenges in small molecule drug discovery is finding novel chemical compounds with desirable properties. In this work, we propose a novel method that combines in silico prediction of molecular properties such as biological activity or pharmacokinetics with an in silico optimization...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6836962/ https://www.ncbi.nlm.nih.gov/pubmed/31853357 http://dx.doi.org/10.1039/c9sc01928f |