Welcome to the TCD - Molecular Design Group Website.
MDG
Molecular Design Group (MDG) is based in the School of Biochemistry and Immunology in Trinity College Dublin and is the largest centre for Structure and Ligand-Based Rational Drug Design in Ireland.
The MDG was established by Dr. David Lloyd in January 2004, and focuses on the integration of in silico and traditional wet lab drug discovery techniques, applying chemical biology and rational drug design strategies to a number of key therapeutic targets. Our core computational efforts are in the areas of virtual high-throughput screening and structure- and ligand-based (computer-aided) rational drug design approaches, where our in silico predictions are validated using wet lab chemistries and in vitro assays.
The primary interest of the group lies in the application and development of computational modelling to augment the drug design and discovery process. The MDG utilise structure and ligand-based drug design (SBDD and LBDD) computational technologies together with virtual screening approaches to rationally tailor small molecules for the modulation of therapeutically relevant biological macromolecules - enzymes and receptors. All designs are validated through wet chemical exemplification and biological assay.
We have a significant focus on endocrine and oncology targets, working on the nuclear hormone receptor superfamily and apoptosis related targets. The MDG also develops new drug design technologies and approaches. Our group currently comprises of the PI, Dr David Lloyd, three postdoctoral researchers and four PhD students.