The Project

Computer-Aided Drug Design (CADD) reflects a key technology to the development of pharmaceuticals and is well-established in pharmaceutical industry. Molecular modeling allows computer-based predictions of biological activity and medical parameters. The quality and success of this theoretical approach is closely connected to (1) the accuracy in predicting relevant properties using available hardware resources and (2) the quality and statistical significance of experimental reference data bases. Both aspects are affected by the enormous complexity inherent to biological systems, namely problems in describing the underlying molecular interactions and in the experimental preparation and characterization of pharmaceutically relevant model systems.

The hpCADD project tackles these challenges within an innovative and concerted approach. This novel concept takes use of state-of-the-art computing resources and is designed to outperform conventional (serial) Methods considerably. For this purpose, innovative algorithms and novel theoretical methods are implemented to fully exploit the capacities of HPC-architectures. Apart from this primary project goal, hpCADD must tackle the heterogeneity of methods and resulting data and thus integrate the individual theoretical modeling steps, provide visualization and eventually a homogeneous user interface. The close interplay of partners from academia and industry constitutes an ideal setting for method benchmarking with respect to reliable reference data from experiment and for optimizing the overall software package for usage in state-of-the-art research in pharmaceutical industry.