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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...
Guardat en:
| Publicat a: | J Comput Aided Mol Des |
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| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2016
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| Matèries: | |
| Accés en línia: | 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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