分子建模在药物发现中的应用概述及具体实例分析

Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 2R3, Canada.

Ingenuity Lab, Edmonton, AB T6G 2R3, Canada.

Molecules. 2019 Apr 30;24(9):1693. doi: 10.3390/molecules24091693.

In this paper we review the current status of high-performance computing applications in the general area of drug discovery. We provide an introduction to the methodologies applied at atomic and molecular scales, followed by three specific examples of implementation of these tools. The first example describes in silico modeling of the adsorption of small molecules to organic and inorganic surfaces, which may be applied to drug delivery issues. The second example involves DNA translocation through nanopores with major significance to DNA sequencing efforts. The final example offers an overview of computer-aided drug design, with some illustrative examples of its usefulness.

在本文中，我们回顾了高性能计算在药物发现这一广泛领域中的应用现状。我们首先介绍了在原子和分子尺度上应用的方法学，然后介绍了这些工具的三个具体实施案例。第一个例子描述了小分子在有机和无机表面上的吸附的计算机模拟，这可能应用于药物输送问题。第二个例子涉及通过纳米孔的 DNA 易位，这对 DNA 测序工作具有重要意义。最后一个例子概述了计算机辅助药物设计，并提供了一些有用性的实例。