应用计算机辅助药物设计：模型和方法

Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible language for academic students to early career researchers. The book aims to help readers understand how to discover molecules with therapeutic potential by bringing essential information about the subject into one volume. Key Features ·Presents the concepts and evolution of classical techniques, up to the use of modern methods based on computational chemistry in accessible format. ·Gives a primer on structure- and ligand-based drug design and their predictive capacity to discover new drugs. ·Explains theoretical fundamentals and applications of computer-aided drug design. ·Focuses on a range of applications of the computations tools, such as molecular docking; molecular dynamics simulations; homology modeling, pharmacophore modeling, quantitative structure-activity relationships (QSAR), density functional theory (DFT), fragment-based drug design (FBDD), and free energy perturbation (FEP). ·Includes scientific reference for advanced readers.

设计和开发新药是一个昂贵而耗时的过程，需要发现可以优化这一过程的新工具或方法。应用计算机辅助药物设计：模型和方法汇编了有关计算工具主要进展的信息，以一种简单易懂的语言为学术学生和早期职业研究人员发现新药。这本书旨在通过将有关该主题的基本信息整合到一卷中，帮助读者了解如何发现具有治疗潜力的分子。主要特征·以可访问的格式介绍经典技术的概念和演变，直至使用基于计算化学的现代方法·介绍了基于结构和配体的药物设计及其发现新药的预测能力·解释计算机辅助药物设计的理论基础和应用·重点介绍计算工具的一系列应用，如分子对接；分子动力学模拟；同源性建模、药效团建模、定量构效关系（QSAR）、密度泛函理论（DFT）、基于片段的药物设计（FBDD）和自由能扰动（FEP）·为高级读者提供科学参考。