Hausdorff Forum - April 15, 2016 - 14h

Location: Lipschitz-Saal

Jürgen Bajorath (Bonn, B-IT): "Chemoinformatic Analysis of Molecular Promiscuity from a Ligand and Target Perspective"

Similar to the situation in biology a few years ago, we currently witness the advent of the big data era in chemical information science. In pharmaceutical research, rapidly growing volumes of increasingly complex and heterogeneous compound activity data challenge computational analysis. Accordingly, confidence criteria must be carefully considered when drawing conclusions from compound data mining. The study of molecular promiscuity provides a good example. Promiscuity is defined as the ability of small molecules to specifically interact with multiple biological targets (ligand promiscuity) or the ability of target proteins to recognize structurally diverse compound classes (target promiscuity). Ligand promiscuity provides the molecular basis of polypharmacology, an emerging theme in drug discovery. Computational concepts have been developed to explore promiscuity from a ligand and target perspective on the basis of available compound activity data. Large-scale promiscuity analysis is shown to be highly sensitive to data curation and confidence criteria. When high-confidence activity data are studied, a consistent picture of promiscuity is obtained, indicating that the degree of promiscuity of bioactive compounds is often overestimated but that there is significant increase in promiscuity among drugs.

 

Leif Kobbelt (Aachen, Informatik): "From Quad Meshes to Quad Layouts"

The conversion of raw geometric data (that typically comes in the form of unstructured triangle meshes) to high quality quad meshes is an important and challenging task. The complexity of the task results from the fact that quad mesh topologies are subject to global consistency requirements which cannot be dealt with by local constructions. This is why recent quad meshing techniques formulate the mesh generation process as a global optimization problem. By adding hard and soft constraints to this optimization, many desired properties such as structural simplicity, principal direction alignment, as well as injectivity can be guaranteed by construction. An even more challenging problem is the computation of quad layouts, where a coarse segmentation of the input surface into essentially rectangular patches is sought which also satisfies global consistency and shape quality requirements. While being structurally related, both problems need to be addressed by fundamentally different approaches. In my talk I will present some of these approaches and demonstrate that they can generate high quality quad meshes and quad layouts with a high degree of automation but that they also allow the user to interactively control the results by setting boundary conditions accordingly.