Early-stage drug discovery is experiencing a new era due to the emergence of billion-size synthesizable virtual libraries, new promising therapeutic modalities, and large-scale interactome studies shedding light on disease molecular mechanisms and potential targets. This advance can benefit from efficient modeling tools that can aid experiments and accelerate the design of new therapeutics. In his talk, Sergei will describe his work in this area, including the development of a fast fragment-based virtual screening method of giga-size libraries, an efficient FFT-based method for predicting PROTAC ternary complex structure and stability, and combining protein-small molecule structural modeling with mass spectrometry for systematic large-scale mapping of the native protein-metabolite interactions in E. coli.

Talk Title: Efficient Methods for Modeling Protein Interactions and Early Drug Discovery

Host: Andrej Sali