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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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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | 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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