: Tasks such as forecasting, diagnosis, and planning frequently require quantitative predictions . Typically, quantitative predictions are obtained by characterizing a system in te...
High performance liquid chromatography (HPLC) with ultraviolet (UV) spectrophotometric detection is a common method for analyzing reaction products in organic chemistry. This proc...
William L. Fitch, Malcolm McGregor, Alan R. Katrit...
Background: Mass spectrometry is a key technique in proteomics and can be used to analyze complex samples quickly. One key problem with the mass spectrometric analysis of peptides...
Wiebke Timm, Alexandra Scherbart, Sebastian Bö...
Many methods for quantitative structure-activity relationships (QSARs) deliver point estimates only, without quantifying the uncertainty inherent in the prediction. One way to qua...
Machine Learning techniques are successfully applied to establish quantitative relations between chemical structure and biological activity (QSAR), i.e. classify compounds as activ...