Comprehensive evaluation of docking algorithms on peptide drugs

Peptides therapeutics is an upcoming research field and in the last years many papers have been published with promising results. A deep dive in small contigs (500 Da – 5000Da) could reveal a multitude of potential drugs against several diseases. Synthetized or natural molecules are the two main categories of study for drug development. Especially, the second variety includes a remarkable group of peptides which is the one derived from plants and is characterized by a cysteine motif. Thanks to their anti-fungal activity and their role in the plant immune system, these peptides are rising interest in scientific community. Here in this study, a database of 1000 plant peptides is analysed against known cysteine rich peptide family spacings. Then clustering is performed to obtain representative peptides for each family, the clustering algorithm used for this task is CD-HIT. Hundreds of potential representative sequences are collected, and they are ranked by the criteria of higher number of potential species within a cluster.