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Combining Ensemble Learning with a Fragment-Based Topological Approach To Generate New Molecular Diversity in Drug Discovery: In Silico Design of Hsp90 Inhibitors
[Image: see text] Machine learning methods have revolutionized modern science, providing fast and accurate solutions to multiple problems. However, they are commonly treated as “black boxes”. Therefore, in important scientific fields such as medicinal chemistry and drug discovery, machine learning m...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6289491/ https://www.ncbi.nlm.nih.gov/pubmed/30555986 http://dx.doi.org/10.1021/acsomega.8b02419 |