In recent years, one of the promising approaches in the QSAR modeling Monte Carlo optimization approach as conformation independent method, has emerged. Monte Carlo optimization has proven to be a valuable tool in chemoinformatics, and this review presents its application in drug discovery and design. In this review, the basic principles and important features of these methods are discussed as well as the advantages of conformation independent optimal descriptors developed from the molecular graph and the Simplified Molecular Input Line Entry System (SMILES) notation compared to commonly used descriptors in QSAR modeling. This review presents the summary of obtained results from Monte Carlo optimization-based QSAR modeling with the further addition of molecular docking studies applied for various pharmacologically important endpoints. SMILES notation based optimal descriptors, defined as molecular fragments, identified as main contributors to the increase/ decrease of biological activity, which are used further to design compounds with targeted activity based on computer calculation, are presented. In this mini-review, research papers in which molecular docking was applied as an additional method to design molecules to validate their activity further, are summarized. These papers present a very good correlation among results obtained from Monte Carlo optimization modeling and molecular docking studies.

近年来，作为构象独立方法的QSAR建模蒙特卡罗优化方法中出现了一种有前途的方法。事实证明，蒙特卡洛优化是化学信息学中的一种有价值的工具，该综述介绍了其在药物发现和设计中的应用。在这篇综述中，我们讨论了这些方法的基本原理和重要特征，以及从分子图和简化的分子输入线输入系统（SMILES）符号开发的构象无关的最佳描述子与QSAR建模中常用的描述子相比所具有的优势。这篇综述总结了基于蒙特卡洛优化的QSAR建模获得的结果，并进一步增加了应用于各种重要药理学终点的分子对接研究。提出了基于SMILES表示法的最佳描述符，定义为分子片段，被确定为生物活性增加/减少的主要因素，这些描述符进一步用于基于计算机计算设计具有目标活性的化合物。在此小型审查中，总结了其中分子对接被用作设计分子以进一步验证其活性的另一种方法的研究论文。这些论文显示了从蒙特卡洛优化建模和分子对接研究获得的结果之间的很好的相关性。总结了将分子对接用作设计分子以进一步验证其活性的另一种方法的研究论文。这些论文显示了从蒙特卡洛优化建模和分子对接研究获得的结果之间的很好的相关性。总结了将分子对接用作设计分子以进一步验证其活性的另一种方法的研究论文。这些论文显示了从蒙特卡洛优化建模和分子对接研究获得的结果之间的很好的相关性。