Accelerated Drug Design Through Computational Biology

Modern drug discovery is facilitated by investigating, understanding and exploiting the interaction of defined molecules within complex biological systems. The interface of computational and biomolecular sciences enables the exploitation and development of new paradigms for production of vital therapeutic agents. Success in the contemporary biopharmaceutical arena will require improvements in computational and informatics infrastructure, including the development of novel in silico tools (e.g., Shape Signatures); the creation and dissemination of databases; the design of fast (parallel) algorithms; and the utilization of supercomputers. The E-Lab research program amasses a critical mass of complementary interdisciplinary researchers focused on the exploitation of cutting edge drug discovery technologies. This project will focus on anti-malarial therapeutics building a core infrastructure, which can be applied to any research program where target or ligand information is known. We will continue development and enhancement of the current operational functionality of E-Lab. The inherent flexibility of E-Lab will facilitate an iterative approach to improve performance and responsiveness to project needs; upgrading the current suite of applications with new versions of Commercial-Off-The-Shelf, newly developed in-house software, and integrating various operating environments and platforms (Linux, Windows, etc.). E-Lab offers interoperability with legacy and evolving systems, and with varied databases and architectures.