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Compound dataset and custom code for deep generative multi-target compound design
AIM: Generating a data and software infrastructure for evaluating multi-target compound (MT-CPD) design via deep generative modeling. METHODOLOGY: The REINVENT 2.0 approach for generative modeling was extended for MT-CPD design and a large benchmark data set was curated. EXEMPLARY RESULTS & DATA...
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| Publicat a: | Future Sci OA |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Future Science Ltd
2021
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8147756/ https://ncbi.nlm.nih.gov/pubmed/34046209 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.2144/fsoa-2021-0033 |
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