In Silico Approaches for Drug Discovery Focus on Virtual Screenings

The field of medicinal chemistry has become increasingly dynamic and medicinal chemists face the challenge of rapidly evolving new technologies. In the last decade, medicinal chemistry methodologies have been largely replaced from an individual scheme to an interdisciplinary approach. Furthermore, the shift from traditional to Omics-based applications is needed to develop computational, chemo, and bioinformatic tools that could help medicinal chemists to analyse, link, and compare the research results. Hence, drug research has necessarily oriented drug discovery toward more rational strategies. In silico Virtual Screening (VS) is one of the most promising approaches to accelerate the drug development process. Efficient analysis of key compounds and target properties is crucial for carrying out a virtual screening process. At the same time, it can reduce the attrition rates in drug development. Of course, the main purpose of VS is to identify novel chemical scaffolds as hits for further optimization using medicinal chemistry approaches. An overview of the most employed methods for VS, challenges, and new directions will be discussed.