By employing the simple but effective principle 'survival of the fittest' on which Darwin's Evolution Theory is based, a novel strategy for selecting an optimal combination of key wavelengths of multi-component spectral data, named competitive adaptive reweighted sampling (CARS), is developed. Key wavelengths are defined as the wavelengths with large… (More)
Building a robust and reliable QSAR/QSPR model should greatly consider two aspects: selecting the optimal variable subset from a large pool of molecular descriptors and detecting outliers from a pool of samples. The two problems have the specific similarity and complementarity to some extent. Given a particular learning algorithm on a particular data set,… (More)
As a component of routine blood cell analyses, the quantity of neutrophils present is a proven predictor of morbidity and mortality in several clinical settings. However, whether episodes of acute kidney injury (AKI) are associated with higher neutrophil counts in vulnerable groups, such as chronic kidney disease (CKD) patients with hypertension, are… (More)
Description Rcpi offers a molecular informatics toolkit with a comprehensive integration of bioinformatics and chemoinformatics tools for drug discovery.