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Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability
BACKGROUND: Even though circular fingerprints have been first introduced more than 50 years ago, they are still widely used for building highly predictive, state-of-the-art (Q)SAR models. Historically, these structural fragments were designed to search large molecular databases. Hence, to derive a c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5088672/ https://www.ncbi.nlm.nih.gov/pubmed/27853484 http://dx.doi.org/10.1186/s13321-016-0173-z |