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Molecular Descriptors, Structure Generation, and Inverse QSAR/QSPR Based on SELFIES
[Image: see text] For inverse QSAR/QSPR in conventional molecular design, several chemical structures must be generated and their molecular descriptors must be calculated. However, there is no one-to-one correspondence between the generated chemical structures and molecular descriptors. In this pape...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10286088/ https://www.ncbi.nlm.nih.gov/pubmed/37360490 http://dx.doi.org/10.1021/acsomega.3c01332 |