分子对接与全局极小化方法

全局极小化方法及其在结构生物学中的应用近年来取得了显著的进展.适当简化的分子对接问题是全局极小化方法的一个很好目标，并且是当前一个相当活跃的研究领域.对接可分为两类：主要用于从头配体设计的细致对接和用于已知化合物数据库筛选以发现药物的粗略对接，它们对全局极小化算法的要求是不同的.简要评述了新出现的适合于对接问题的随机和确定性全局极小化算法，其中势能平滑算法看来很有希望，值得密切关注.

Molecular Docking and Global Minimization Methods

Global minimization methods and their applications to structural molecular biology have made significant progresses in recent years. Appropriately simplified molecular docking problem is a good object of global minimization, which is now a rather active research area. Molecular docking can be divided into two categories. The detailed docking for de novo ligand design and the rough docking for known chemical database screening for drug discovery. Their demands for the global minimization algorithms are different. New stochastic and deterministic global minimization algorithms that are suitable for docking problems are briefly reviewed. Those algorithms with potential smoothing techniques seem to be promising and are worth close noting.