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X-ray crystallography of chemical compounds.

机译：化合物的X射线晶体学。

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AIMS: Accurate knowledge of molecular structure is a prerequisite for rational drug design. This review examines the role of X-ray crystallography in providing the required structural information and advances in the field of X-ray crystallography that enhance or expand its role. MAIN METHODS: X-ray crystallography of new drugs candidates and intermediates can provide valuable information of new syntheses and parameters for quantitative structure activity relationships (QSAR). KEY FINDINGS: Crystallographic studies play a vital role in many disciplines including materials science, chemistry, pharmacology, and molecular biology. X-ray crystallography is the most comprehensive technique available to determine molecular structure. A requirement for the high accuracy of crystallographic structures is that a 'good crystal' must be found, and this is often the rate-limiting step. In the past three decades developments in detectors, increases in computer power, and powerful graphics capabilities have contributed to a dramatic increase in the number of materials characterized by X-ray crystallography. More recently the advent of high-throughput crystallization techniques has enhanced our ability to produce that one good crystal required for crystallographic analysis. SIGNIFICANCE: Continuing advances in all phases of a crystallographic study have expanded the ranges of samples which can be analyzes by X-ray crystallography to include larger molecules, smaller or weakly diffracting crystals, and twinned crystals.
机译：目的：准确了解分子结构是合理设计药物的前提。这篇综述检查了X射线晶体学在提供所需结构信息中的作用，以及在X射线晶体学领域中增强或扩展其作用的进展。主要方法：新药候选物和中间体的X射线晶体学可以为定量结构活性关系（QSAR）提供新的合成方法和参数的有价值的信息。主要发现：晶体学研究在许多学科中发挥着至关重要的作用，包括材料科学，化学，药理学和分子生物学。 X射线晶体学是确定分子结构的最全面的技术。高精度晶体结构的要求是必须找到“优质晶体”，而这通常是限速步骤。在过去的三十年中，检测器的发展，计算机功能的增强以及强大的图形功能促使X射线晶体学表征的材料数量急剧增加。最近，高通量结晶技术的出现增强了我们生产晶体学分析所需的一种良好晶体的能力。意义：晶体学研究各个阶段的不断发展扩大了样品的范围，这些样品可以通过X射线晶体学分析，包括较大的分子，较小或弱衍射的晶体以及孪晶。

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