Structure-Based Molecule Indexing for Sublinear Virtual Screening

The computer-aided design of drugs is a nearly 30-year-old vision of pharmaceutical research. The optimization of x-ray crystallograpic methods for elucidating protein structures with atomic precision has built the foundation for the in silico drug design approach. Today, developing a precise model of biochemical processes in a format that is amenable to computational processing is still in the focus of research. Especially the prediction of molecular interactions remains a research topic of utmost academic and economic relevance. The present PhD thesis of Ingo Schellhammer deals with the development of a novel computer-based approach for detecting potential pharmaceutical lead structures in large chemical libraries. The TrixX approach for the first time enables molecular screening based on modern database techniques in sublinear time. Thus, TrixX is an important milestone in the field of structure-based virtual screening.