Abstract

Academic Drug Discovery: The Key for The Future?

Thierry Langer, CEO, Prestwick Chemical

Academic drug discovery is believed to fillthe gaps in the early drug discovery pipelines of pharmaceutical companies. However, in order to be competitive, smart approaches rather than costly industrial scale methods need to be developed. In this respect, pharmacophore-based virtual screening and activity profiling has become one of the most popular in silico techniques for supporting medicinal chemists in their hit finding, hit expansion, hit to lead, and lead optimization programs. In his presentation, Prof. Langer will showcase recent results obtained when combining fragment- based in silico screening with traditional medicinal chemistry. Using structure-based pharmacophore models generated with the LigandScout technology, a customized fragment library wasscreened in silico. Fragment hits were combined and molecules obtained were prioritized according i) to best fitting the interactions in the binding site, ii) chemical tractability, iii) novelty. Within a time period of 3 months, starting from scratch, novel compounds were obtained exhibiting low micromolar affinity to the target protein, followed by hit to lead expansion and lead optimization.