Large chemical spaces—Modeling and searching of large chemical spaces

Our recent book chapter Large chemical spaces—Modeling and searching of large chemical spaces is now published in Comperehensive Medicinal Chemistry book!

Abstract

In medicinal chemistry, the concept of chemical space encompasses all theoretically conceivable chemical structures accessible for drug discovery, estimated to include up to 10⁶⁰ drug-like molecules. Given this immense scale, efficient methods are essential for effectively exploring and extracting meaningful information. Here, we outline the major existing chemical structure datasets and discuss how they facilitate strategies aimed at visualizing, interpreting, and navigating molecular diversity. Furthermore, we emphasize the critical need for advanced cheminformatics tools capable of efficiently exploring chemical spaces beyond the scope of currently available datasets. As drug discovery increasingly extends beyond traditional small molecules to incorporate peptides, natural products, and novel therapeutic modalities, the ability to visualize and navigate these expanded chemical spaces becomes increasingly important.

Author(s) Markus Orsi, and Jean-Louis Reymond