Peptides in chemical space

Peptides, defined as sequences of amino acids up to approximately 50 residues in length, represent an extremely large reservoir potentially bioactive compounds, referred here the peptide chemical space. Recent advances computer hardware and software have led a wide application computational methods explore this Here, we review different silico approaches including structure-based design, genetic algorithms, machine learning. We also use molecular fingerprints sample virtual libraries visualize Finally, present overview known space form interactive map representing 40,531 peptides collected from eleven open-access peptide-containing databases, accessible at https://tm.gdb.tools/map4/peptide_databases_tmap/. These are displayed TMAP (Tree-Map) according their fingerprint similarity computed using MAP4, MinHashed atom pair well suited analyze molecules.