Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability
نویسندگان
چکیده
منابع مشابه
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 compact representation, circular fingerprint fragments are often folded to comparatively short bit-...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2016
ISSN: 1758-2946
DOI: 10.1186/s13321-016-0173-z