BACKGROUND: Active learning is a powerful tool for guiding an experimentation process. Instead of doing all possible experiments in a given domain, active learning can be used to pick the experiments that will add the most knowledge to the current model. Especially, for drug discovery and development, active learning has been shown to reduce the number of experiments needed to obtain high-confidence predictions. However, in practice, it is crucial to have a method to evaluate the quality of the current predictions and decide when to stop the experimentation process. Only by applying reliable stopping criteria to active learning can time and costs in the experimental process actually be saved. RESULTS: We compute active learning traces on simulated drug-target matrices in order to determine a regression model for the accuracy of the active learner. By analyzing the performance of the regression model on simulated data, we design stopping criteria for previously unseen experimental matrices. We demonstrate on four previously characterized drug effect data sets that applying the stopping criteria can result in upto 40 % savings of the total experiments for highly accurate predictions. CONCLUSIONS: We show that active learning accuracy can be predicted using simulated data and results in substantial savings in the number of experiments required to make accurate drug-target predictions.

With volumetric data from wide field fluorescence microscopy, many emerging questions in biological and biomedical research are being investigated. Data can be recorded with high temporal resolution while the specimen is only exposed to a low amount of photo toxicity. These advantages come at the cost of strong recording blur caused by the infinitely extended point spread function (PSF). For wide field microscopy, its magnitude only decays with the square of the distance to the focal point and consists of an airy bessel pattern which is intricate to describe in the spatial domain. However, the Fourier transform of the incoherent PSF (denoted as Optical Transfer Function (OTF)) is well localized and smooth. In this paper, we present a blind deconvolution method that improves results of state-of-the-art deconvolution methods on wide field data by exploiting the properties of the wide field OTF.

We propose an algorithm for 3-D multiview deblurring using spatially variant point spread functions (PSFs). The algorithm is applied to multiview reconstruction of volumetric microscopy images. It includes registration and estimation of the PSFs using irregularly placed point markers (beads). We formulate multiview deblurring as an energy minimization problem subject to L1-regularization. Optimization is based on the regularized Lucy-Richardson algorithm, which we extend to deal with our more general model. The model parameters are chosen in a profound way by optimizing them on a realistic training set. We quantitatively and qualitatively compare with existing methods and show that our method provides better signal-to-noise ratio and increases the resolution of the reconstructed images.

Registration of point clouds is required in the processing of large biological data sets. The trade off between computation time and accuracy of the registration is the main challenge in this task. We present a novel method for registering point clouds in two and three dimensional space based on Group Averaging on the Euclidean transformation group. It is applied on a set of neighboring points whose size directly controls computing time and accuracy. The method is evaluated regarding dependencies of the computing time and the registration accuracy versus the point density assuming their random distribution. Results are verified in two biological applications on 2D and 3D images.