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Molecular graph convolutions: moving beyond fingerprints
Molecular “fingerprints” encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structure while ignoring others, rather than allowing the...
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| Yayımlandı: | J Comput Aided Mol Des |
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| Asıl Yazarlar: | , , , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
2016
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| Konular: | |
| Online Erişim: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5028207/ https://ncbi.nlm.nih.gov/pubmed/27558503 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9938-8 |
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