Figure 8.

General overview of a QSAR method leading to design and validate novel AMPs. Structural data can be collected experimentally or predicted computationally (e.g., by MD). Functional data can be obtained from the literature or previous characterization campaigns to create specific databases. The best correlation between molecular descriptors and activity is determined based on statistical analysis, which allows us to propose new optimized sequences (putative AMP virtual library). These must then be either synthesized by solid phase peptide synthesis (SPPS) for in vitro validation and/or used for high-throughput screening (HTS) biological assays such as SLAY, SES, or TAPS (The 3D structure of magainin 2 was downloaded from PDB database (ID: 2 mag) and prepared using PyMOL 1.8).