摘要
分子对接是一个将小分子对接到大分子结构中，在结合位点上获取其互补值的过程。它是一个充满活力的研究领域，在基于结构的药物设计、铅优化、生化途径和药物设计等方面具有动态实用性，是最具吸引力的工具。成功对接实验的两个支柱是正确的姿态和亲和力预测。每个程序在对接精度、排序精度和时间消耗等方面都有其自身的优缺点，因此无法得出一般结论。此外，用户并不总是认为他们的测试集有足够的多样性，这会导致某些程序优于其他程序。在这篇综述中，重点讨论了对接和故障诊断人员在现有程序中面临的挑战、对接的基本算法背景、关于使用对接程序以获得最佳结果的摘要（举例说明）、现有工具和算法的性能比较、对接的最新技术、最近的测试结果。讨论了疾病和当代药物工业的结束、临床试验和上市后监测的证据。分子药物设计范式的这些方面具有很大的争议和挑战性，本综述将是生物信息学和药物设计界的一项宝贵财富。
关键词: 分子对接，算法，评分函数，分子动力学，药理学，药物设计。
图形摘要
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