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Explaining and avoiding failure modes in goal-directed generation of small molecules
Despite growing interest and success in automated in-silico molecular design, questions remain regarding the ability of goal-directed generation algorithms to perform unbiased exploration of novel chemical spaces. A specific phenomenon has recently been highlighted: goal-directed generation guided w...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8973583/ https://www.ncbi.nlm.nih.gov/pubmed/35365218 http://dx.doi.org/10.1186/s13321-022-00601-y |