Virtual screening

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Drug discovery involves identifying small molecules that interact effectively with larger molecules, such as proteins and macromolecules in the human body. When the three-dimensional structures of both molecule types are known, computer simulations can accurately test their interactions. Alternatively, molecular similarity searches can identify new molecules using existing active ligands. This virtual screening approach can even be applied to compounds not yet synthesized, unlike traditional screening, which is resource-intensive and requires previously synthesized drugs. This practical guide is designed for end users, requiring no prior experience in virtual screening or computational chemistry. It serves as both a desktop reference and a comprehensive overview of virtual screening applications in drug discovery. The content is organized into four sections: the first details the methods used in virtual screening, the second addresses key challenges to enhance the technique's impact, while the third and fourth sections provide practical guidelines and case studies relevant to new drug discovery. Throughout, medicinal chemists from academia and the pharmaceutical industry share their experiences and valuable advice on effectively utilizing these powerful methods.