Database of Peptides with Potential for Pharmacological Intervention in Human Pathogen Molecular Targets

Therefore, we created three databases of antimicrobial peptides using PubChem and ChEMBL. First we acquired the Simplified Molecular-Input Line-Entry System (SMILES) of several peptides belonging to different types of pathogens, namely bacteria, viruses, parasites, and fungi.

Using the OpenBabel software, these SMILES had their file formats and structures converted to create: one database in one dimension SMI format, and two with three-dimensional MOL2 and PDB file formats. In total the three databases consists of 718 peptides that have been shown to possess inhibitory activity on molecular targets of clinically important pathogens.