High-Throughput Prediction and Design of Novel Conopeptides for Biomedical Research and Development

Cone snail venoms have been considered a valuable treasure for international scientists and businessmen, mainly due to theirpharmacological applications in development of marine drugs for treatment of various human diseases. To date, around 800Conus species are recorded, and each of them produces over 1,000 venom peptides (termed as conopeptides or conotoxins).This reflects the high diversity and complexity of cone snails, although most of their venoms are still uncharacterized.Advanced multiomics (such as genomics, transcriptomics, and proteomics) approaches have been recently developed to minediverse Conus venom samples, with the main aim to predict and identify potentially interesting conopeptides in an efficientway. Some bioinformatics techniques have been applied to predict and design novel conopeptide sequences, related targets, andtheir binding modes. This review provides an overview of current knowledge on the high diversity of conopeptides andmultiomics advances in high-throughput prediction of novel conopeptide sequences, as well as molecular modeling and designof potential drugs based on the predicted or validated interactions between these toxins and their molecular targets.