Modern drug discovery and design approaches rely heavily on high-throughput methods and state-of-the-art infrastructures with robotic facilities and sophisticated platforms. However, the anticipated research output that would eventually lead to new drugs with minimal or no side effects to the market has not been achieved. Despite the vast amount of information generated, very little is converted to knowledge and even less is capitalized for cross-discipline research actions. Therefore, the need for re-launching rational approaches has become apparent. Here we present an overview of the new trends in rational drug design using integrative structural biology with emphasis on X-ray protein crystallography and small molecules as ligands. With the aim to increase researchers' awareness on the available possibilities to perform front line research, we also underline the benefits and enhanced prospects offered to the scientific community, through access to research infrastructures.
Keywords: Bioinformatics; Structural biology; Structure-based drug design; X-ray protein crystallography.