Lauren E Au, Lorrene D Ritchie, Klara Gurzo, Lilly A Nhan, Gail Woodward-Lopez, Janice Kao, Patricia M Guenther, Marisa Tsai, Wendi Gosliner
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qsar quantitative structureactivity relationship method predicting physical biological properties small molecules today large use companies public services however scientific method nowadays challenged requests especially considering possible role assessing safety new chemicals posing question whether qsar way exploit available knowledge also build new knowledge shortly review qsar history thus searching qsar epistemology consider three pillars qsar stands biological data chemical knowledge modeling algorithms time assume biological data true picture world result good experimental practice chemical knowledge scientifically true qsar working blame modeling opens way look role modeling developing scientific theories producing knowledge qsar mature technology however debate still active many topics particular acceptability models explained excursus inductive reasoning relate qsar methodology open debates philosophy science