Dr Antonio de la Vega de León

Lecturer in Chemoinformatics

BSc (Madrid), MSc (Bonn), PhD (Bonn)



+44 (0)114 222 6340

Room 210

Computational techniques to support decision making are becoming more prevalent in chemical and pharmacological research. I am interested in different aspects of how these techniques can contribute to drug discovery research:

  • Machine learning model interpretation: machine learning models create associations between structural elements of sets of molecules and biochemical properties that are expensive to measure. However, in many cases it is not possible to know what these associations are. I am interested in techniques that are able to make these models more understandable.
  • Visualization of chemical space: visualization techniques are a useful way to condense a large amount of information in an understandable fashion. I am interested in developing novel visualizations that bridge the structural information of sets of molecules to their physico-chemical and biochemical properties.