Intuitive Structure-Activity Analysis for Medicinal Chemists

poster · 9 years ago
by Jan Dreher, Martin Stahl, Daniel Stoffler (F. Hoffmann-La Roche AG)
For a medicinal chemist, the association between chemical structure information and multiple property and assay data is vital. However, identification of structure-activity relationship (SAR) atterns is a complex process, as observed trends are typically not statistically significant. Rather, individual observations lead to hypotheses and rational design is accompanied by guess work and exploration based on synthetic feasibility. Furthermore, most scientists work with form- or table-based views that hide most of the data and give static views that make interactive work difficult. The goal of this project is to provide interaction methods enabling Roche scientists to engage in real-time data exploration, fully utilizing all generated data to identify any relevant trends. Download poster