Gonzalo Colmenarejo

I am the head of the Cheminformatics & AI Group in IMDEA Nutrition. Our research involves the computational analysis and modeling of different bioactive molecules (microbial and host metabolites, food compounds, microbial proteins) and their interaction with host proteins to find new chemo-biological spaces for drug discovery and design. We are particularly interested in microbe-host communication in the gut, which occurs through protein-small molecule interactions or protein-protein interactions and whose dysregulation is responsible for various diseases. We aim to modulate these interactions with new small molecules with therapeutic capacity. For that purpose, we develop and apply generative AI methods for molecular design leveraging all this information. Previously I was an Investigator in GlaxoSmithKline in Cheminformatics and Computational Chemistry Departments, where I was involved in the analysis of high-throughput screening campaigns for multiple target classes and therapeutic areas and was co-leader of the Screening Analytics Investment area of GSK. I also worked in the area of diseases for developing countries, including Malaria, Tuberculosis, and Kinetoplastic diseases, being GSK representative in CompChem drug discovery international consortia for Tuberculosis drug discovery. I also was involved in the development of new QSAR models for ADMET prediction based on molecular structure. Before that I was a postdoctoral researcher in the Chemistry Department of the University of California at Berkeley, in the group of Dr Nacho Tinoco, Jr., working in the Structural Biology of RNA-metal complexes using NMR and Molecular Dynamics. My PhD thesis was done in the Biophysics Group of Universidad Complutense de Madrid, under the supervision of Dr Francisco Montero, and it dealt with the Biophysics, Molecular Modeling, and Photochemistry of DNA-small molecule (pyridiniumyl phenanthridine viologens) interactions.