Molecular docking and pharmacophore modelling; A bridged explanation with emphasis on validation

This is the authors' abstract. We don't add key points for this paper.

Virtual screening (VS) techniques have emerged in the past decade as an efficient strategy in lead identification. Molecular docking as well as pharmacophore and 3D-QSAR modelling are two major VS techniques standing out as cornerstones in the process of new drug discovery. Explanation of the main virtual screening techniques as well as the most commonly used validation parameters are discussed thoroughly emphasizing their use and shortcomings. Criteria for the selection of benchmarking datasets and training sets for molecular docking, pharmacophore, and 3D-QSAR models are discussed. Understanding the basics behind these techniques and their validation is crucial to judge the validity of the obtained results. Computational technologies have witnessed great improvement in the last few years which had a great impact on the improvement of virtual screening. Fields such as cloud computing and deep learning algorithms are among the technologies modeling the future of computer-aided drug design. This mini-review gives summarized knowledge for guiding beginners as well as experts in the field of virtual screening.