The Review article "Peptides in chemical space" was recently published in Medicine in Drug Discovery.
The chemical space of peptides represents an extremely large reservoir of potentially bioactive compounds. Recent advances in computer hardware and software have led to a wide application of computational methods to explore this chemical space. Here, we review different in silico approaches including structure-based design, genetic algorithms, and machine learning. Furthermore, we discuss the use of molecular fingerprints to sample virtual libraries and to visualize the peptide chemical space. Finally, we provide a TMAP of the 40,531 peptides collected from eleven open-access peptide and peptide-containing databases encoded with MAP4.
Author(s): Alice Capecchi and Jean-Louis Reymond