Kearsley S K, Underwood D J, Sheridan R P, Miller M D
Department of Molecular Systems, Merck Research Laboratories, Rahway, NJ 07065.
J Comput Aided Mol Des. 1994 Oct;8(5):565-82. doi: 10.1007/BF00123666.
Specially expanded databases containing three-dimensional structures are created to enhance the utility of docking methods to find new leads, i.e., active compounds of pharmacological interest. The expansion is based on the automatic generation of a set of maximally dissimilar conformations. The ligand receptor system of methotrexate and dihydrofolate reductase is used to demonstrate the feasibility of creating flexibases and their utility in docking studies.
创建了包含三维结构的特殊扩展数据库，以提高对接方法寻找新先导物（即具有药理学意义的活性化合物）的效用。这种扩展基于自动生成一组最大程度不同的构象。使用甲氨蝶呤和二氢叶酸还原酶的配体受体系统来证明创建柔性库的可行性及其在对接研究中的效用。
