论文标题
基于结构的虚拟筛选方法的最新发展
Recent Developments in Structure-Based Virtual Screening Approaches
论文作者
论文摘要
药物开发是一个广泛的科学领域，如今面临许多挑战。其中包括非常高的开发成本，较长的开发时间以及每年批准的新药数量很少。为了解决这些问题，需要新的和创新的技术，以使小分子的药物发现过程更高的时间和成本效益，并允许靶向以前的不良目标类别，例如蛋白质 - 蛋白质相互作用。在这种情况下，基于结构的虚拟筛选已成为领先的竞争者。在这篇评论中，我们介绍了基于结构的虚拟筛选的基础，并在过去几年中调查了它们的进度。我们概述了关键原则，最近的成功案例，新方法，可用软件以及有希望的未来研究指示。虚拟筛查具有开发新的小分子药物的巨大潜力，并且已经开始改变早期药物发现。
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.
