The relevance of protein-ligand interaction profiles in computer-aided novel compound design and applications

Advancements in methods and tools used in the solving of crystal structures account for the continuously increasing number of compounds available in databases. Various methods and tools are employed in current bioinformatics to screen, retrieve and analyze lead compounds from databases for drug design and industrial use, bringing marked advantages in terms of reducing the time and cost of studies. However, a pivotal point in lead compounds retrieval is the proper understanding and representation of their binding interactions. In this review we compare current methods used in virtual screening and post screening analysis of lead compounds which employ interaction profiles as a key feature. We also emphasize the use of such methods in mining novel compounds for manufacturing nutritional supplements, cosmetics and other industrial products.