Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, Purdue University, 575 Stadium Mall Drive, West Lafayette, IN 47907, USA.
Future Med Chem. 2011 Apr;3(6):735-50. doi: 10.4155/fmc.11.18.
Methods utilized in computer-aided drug design can be classified into two major categories: structure based and ligand based, using information on the structure of the protein or on the biological and physicochemical properties of bound ligands, respectively. In recent years there has been a trend towards integrating these two methods in order to enhance the reliability and efficiency of computer-aided drug-design approaches by combining information from both the ligand and the protein. This trend resulted in a variety of methods that include: pseudoreceptor methods, pharmacophore methods, fingerprint methods and approaches integrating docking with similarity-based methods. In this article, we will describe the concepts behind each method and selected applications.
基于结构和基于配体的方法，分别利用蛋白质结构信息和结合配体的生物和物理化学性质信息。近年来，有一种趋势是将这两种方法结合起来，通过结合配体和蛋白质的信息来提高计算机辅助药物设计方法的可靠性和效率。这种趋势导致了各种方法的出现，包括：伪受体方法、药效团方法、指纹方法以及将对接与基于相似性的方法相结合的方法。在本文中，我们将描述每种方法的概念和选定的应用。
