Hanna Lindström-Sandahl, Åsa Elwér, Stefan Samuelsson, Henrik Danielsson
Effects of a phonics intervention in a randomized controlled study in Swedish second-grade students at risk of reading difficulties
Dyslexia (Chichester, England)
due lack experimental toxicity data environmental chemicals arises need fill data gaps silico approaches one commonly used silico approaches toxicity assessment small datasets quantitative structureactivity relationship qsar generates predictive models efficient prediction query compounds however reliability predictions qsars derived small datasets often questionable statistical point view due presence larger number descriptors compared number training compounds reduces degree freedom developed model reduce overall prediction error particular qsar model proposed computation novel arithmetic residuals kgroups analysis arka descriptors reduced number modeling descriptors supervised manner partitioning k classes k 2 depending higher mean normalized values descriptors particular response class thus preventing loss chemical information scatter plot data points using values two arka descriptors arka2 vs arka1 potentially identify activity cliffs less confident data points less modelable data points used five representative environmentally relevant endpoints skin sensitization earthworm toxicity milkplasma partitioning algal toxicity rodent carcinogenicity hazardous chemicals graded responses arka framework applied classification modeling comparing performance models generated using conventional qsar descriptors arka descriptors prediction quality models derived arka descriptors found based multiple gradeddata validation metricsderived decision criteria much better models derived qsar descriptors signifying potential arka descriptors ecotoxicological classification modeling small data sets additionally holds true readacross approach well since readacross predictions using arka descriptors supersede predictions generated qsar descriptors ease users javabased expert system developed computes arka descriptors input qsar descriptors