Computational aids for assessing bioactivities

Bioactivity assessment requires test systems, which are often representative for phenomena in the human body or other target organisms, like microbes. They involve the acquisition of signals, mainly spectrophotometric, or luminometric, in parallel experiments (e.g., microtitre plates) from different concentrations of the test samples and the comparison to blanks and positive controls. In such complex settings, computational aids are needed for the handling, storage, sorting, and visualization of the data and to help to apply suitable mathematical or statistical models to interpret and evaluate the findings and correlate data sets and signals of different origins. In the case of bioactivity assessment of natural products, the complexity of the multicompound mixture in natural extracts and fractions requires computational tools on different levels of the scientific challenge, such as text and data mining, in silico screening by target-ligand docking, as well as chemometrics and multivariate data analysis