A joint optimization QSAR model of fathead minnow acute toxicity based on a radial basis function neural network and its consensus modeling
Yukun Wang, Xuebo Chen
Abstract
= 0.7430. A frequency weighted and distance (FWD)-based application domain (AD) definition method was proposed, and the outliers were analyzed carefully. Compared with previous studies the method proposed in this paper has obvious advantages and its robustness and external predictive power are also better than Xgboost-based model. It is an effective QSAR modeling method.
Topics & Concepts
MinnowQuantitative structure–activity relationshipRadial basis functionPimephales promelasBasis (linear algebra)Artificial neural networkFunction (biology)Artificial intelligenceComputer scienceFish <Actinopterygii>BiologyMachine learningMathematicsFisheryGeneticsGeometryComputational Drug Discovery MethodsSpectroscopy and Chemometric Analyses