REVIEW PAPER
Virtual screening strategies in drug design – methods and applications

Virtual screening (VS) overcomes the limitations of traditional high-throughput screening (HTS) by applying computer-

based methods in drug discovery. VS takes advantage of fast algorithms to filter chemical space and successfully

select potential drug candidates. A key aspect in structure-based VS is the sampling of ligand-receptor conformations

and the evaluation of these poses to predict near-native binding modes. The development of fast and

accurate algorithms during the last few years has allowed VS to become an important tool in drug discovery and

design. Herein, an overview of widely used ligand-based (e.g., similarity, pharmacophore searches) and structurebased

(protein-ligand docking) VS methods is discussed. Their strengths and limitations are described, along with

many successful stories. This review not only serves as an introductory guide for inexperienced VS users but also

presents a general overview of the current state and scope of these powerful tools.