计算机辅助药物设计中用于建模的计算方法研究进展

The Development of Research on Calculation Methods Used in the Model-Creation of Computer-Aided Drug Design

通过检索国内外相关领域的大量研究文献,并结合作者的研究经验,综述了计算机辅助药物设计中计算方法的发展及其应用的最新进展,并对计算方法的选用原则进行了探讨,以期为从事CADD工作者合理选择建模计算方法提供有价值的参考。

The latest development and the application of the calculation methods of Computer-Aided Drug Design (CADD) are summarized by searching plenty of related papers in combination with the research experience of the authors. Meanwhile, the principle of the selection of calculation methods is also discussed. Valuable reference is offered to CADD researchers for selecting calculation methods reasonably.