Enlarging Applicability Domain of Quantitative Structure–Activity Relationship Models through Uncertainty-Based Active Learning

The first step to develop a quantitative structure–activity relationship (QSAR) model is to identify a set of chemicals with known activities/properties, which can be either collected from the published studies or measured experimentally. A key challenge in this process is how to determine which che...

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Veröffentlicht in:	ACS ES&T engineering 2022-07, Vol.2 (7), p.1211-1220
Hauptverfasser:	Zhong, Shifa, Lambeth, Dylan R, Igou, Thomas K, Chen, Yongsheng
Format:	Artikel
Sprache:	eng
Schlagworte:	data collection normal distribution prediction quantitative structure-activity relationships solubility standard deviation uncertainty
Online-Zugang:	Volltext
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