Speaker
Wilfried Gansterer
(University of Vienna)
Description
The CPAMMS project ("Computing Paradigms and Algorithms for Molecular Modelling and Simulation: Applications in Chemistry, Molecular Biology, and Pharmacy”) is an interdisciplinary research initiative involving participants from Quantum Chemistry, Molecular Biology and Pharmacy which focuses on the development of innovative methods and technologies for selected computational molecular modeling and simulation problems. One of the central components in the project is the development of highly efficient algorithms for better utilizing the potential of distributed computational resources (in particular, parallel/distributed computer systems and computational grids).
After an overview of the main research efforts in the CPAMMS project, we concentrate on the part of the project which deals with algorithmic challenges arising in the context of in-silico screening for computational drug design. Of particular importance in this context are methods for selecting optimal descriptor sets and for mapping those back to the original (potentially much larger) set of physicochemically interpretable descriptors. Due to the size of the data sets involved and due to the high computational complexity of the methods involved it is very important to efficiently utilize distributed computational resources. We will summarize state-of-the-art descriptor selection methods and discuss their respective potential and challenges for execution in distributed environments such as campus grids.
