ARKA: a framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data
Arkaprava Banerjee, Kunal Roy
Abstract
ARKA_1) can potentially identify activity cliffs, less confident data points, and less modelable data points. We have used here five representative environmentally relevant endpoints (skin sensitization, earthworm toxicity, milk/plasma partitioning, algal toxicity, and rodent carcinogenicity of hazardous chemicals) with graded responses to which the ARKA framework was applied for classification modeling. On comparing the performance of the models generated using conventional QSAR descriptors and the ARKA descriptors, the prediction quality of the models derived from ARKA descriptors was found, based on multiple graded-data validation metrics-derived decision criteria, much better than the models derived from QSAR descriptors signifying the potential of ARKA descriptors in ecotoxicological classification modeling of small data sets. Additionally, this holds true for the Read-Across approach as well, since the Read-Across predictions using ARKA descriptors supersede the predictions generated from QSAR descriptors. For the ease of users, a Java-based expert system has been developed that computes the ARKA descriptors from the input of QSAR descriptors.