PhaMOS

The PhaMOS (Pharmacophore Modeling Optimization Solution) project focuses on advancing the early phases of drug discovery by developing intelligent algorithms for the automated optimization of structure-based pharmacophore models. These models are essential tools in virtual screening, used to identify biologically active compounds from large chemical libraries. However, existing software requires extensive manual adjustments - often taking weeks per model - which limits efficiency and scalability. 

PhaMOS addresses this bottleneck by introducing novel heuristic algorithms that can efficiently explore the vast space of model variations. The goal is to generate highly predictive pharmacophore models automatically, significantly reducing the time and effort needed for model refinement. In collaboration with the Schuster / Temml Lab from the Department of Pharmaceutical and Medicinal Chemistry at the PMU Salzburg, the Cheminformatics Research Group of Thierry Langer at the University of Vienna and the company inte:ligand (who developed the renowned software LigandScout), the project combines computational innovation with experimental validation to ensure practical applicability in real-world pharmaceutical research. 

By automating key steps in computer-aided drug design, PhaMOS has the potential to accelerate the development of new therapeutics, reduce reliance on laboratory resources, and enhance the overall efficiency of pharmaceutical R&D. The project is part of a dissertation program and contributes to strengthening Austria’s position in cutting-edge bioinformatics and chemoinformatics research.