2022/11/06 by Christoph Gorgulla, Gorgulla, Christoph
Biochemistry, Genetics and Molecular Biology · Computer Science · #92-08 #Advanced Biosensing Techniques and Applications #Biological Physics (physics.bio-ph) #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Genetics, Bioinformatics, and Biomedical Research #I.6.3 #J.3 #Machine Learning (cs.LG) #Quantitative Methods (q-bio.QM)
paper · pdf · doi:10.48550/arxiv.2211.03208
openalex publication_date 2022/11/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Drug development is a wide scientific field that faces many challenges these days. Among them are extremely high development costs, long development times, as well as a low number of new drugs that are approved each year. To solve these problems, new and innovate technologies are needed that make the drug discovery process of small-molecules more time and cost-efficient, and which allow to target previously undruggable target classes such as protein-protein interactions. Structure-based virtual screenings have become a leading contender in this context. In this review, we give an introduction to the foundations of structure-based virtual screenings, and survey their progress in the past few years. We outline key principles, recent success stories, new methods, available software, and promising future research directions. Virtual screenings have an enormous potential for the development of new small-molecule drugs, and are already starting to transform early-stage drug discovery.