Virtual screening in drug discovery: a precious tool for a still-demanding challenge

Drug discovery and development is a complex task that requires an organized cooperative effort by the scientific community. A multidisciplinary approach encompassing various fields of research is necessary, which includes the combination of several investigation techniques. Computer simulations have rapidly evolved to become a solid complement to experiments in the drug design process and make it particularly efficient compared to the traditional approach for identifying and developing new drugs. In fact, theoretical methods can be used to extract key features from the chemical structures of a multitude of potentially bioactive compounds and distill them in a model of functioning that can guide the search for more effective pharmaceuticals. In this context, an outline is given on how computational techniques can help to identify novel active molecules. The basic principles of virtual screening methodologies are analyzed, with a particular emphasis on the theoretical aspects, without neglecting the contribution of human intuition and knowledge along the process.