Three-dimensional Database Searching of Bioactive Compounds and Their Application

摘要

Recent advances in computer technology and dramatic cost reductions for physical memory and operation speed now allow the ability to access the millions of compounds needed to search and analyze three-dimensional (3D) structural as well as conformational information. As a result, 3D database searching methods are considerably useful in finding and designing novel biologically active compounds. In the presence of a protein structure, 3D databases are searched directly for potential compounds fitting a known receptor binding site. In the absence of a protein structure, 3D databases can be searched indirectly,fitting known lead compounds on the basis of pharmacophore. As reviewed in this article, 3D database searcing can provide valuable information to medicinal chemists. offering an expanding range of tools to enhance the lead drug discovery and evolution process.