English

Recent Developments in Structure-Based Virtual Screening Approaches

Biomolecules 2022-11-08 v1 Machine Learning Biological Physics Chemical Physics Quantitative Methods

Abstract

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.

Keywords

Cite

@article{arxiv.2211.03208,
  title  = {Recent Developments in Structure-Based Virtual Screening Approaches},
  author = {Christoph Gorgulla},
  journal= {arXiv preprint arXiv:2211.03208},
  year   = {2022}
}

Comments

22 pages, 2 figures

R2 v1 2026-06-28T05:17:25.990Z