Guillermo Restrepo: Chemical space: a meeting point for chemists and mathematicians

Chemical space is defined as the set of reported substances at a given time. It actually constitutes a space once the set is endowed with a notion of nearness.  There are at least two options for such a nearnees: substance’s resemblance and chemical reachability.  The former is the basis of approaches boiling down to the concept of molecular similarity.  The latter is related to chemical reaction networks.  I will analyse in this talk the upper and lower bounds of the chemical space, the required memory space to store it and the possibilities for similarity studies in it.  I will also discuss the central role of directed hypergraphs for modelling the space, as well as the bounds for the number of hypergraphs.  Finally, I will discuss some features of the evolution of the chemical space and its implications for chemistry, as well as the opportunities for mathematics.

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