多维QSAR:从三维到五维的概念

A. Vedani, M. Dobler
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引用次数: 35

摘要

定量构效关系(QSAR)是计算研究的一个领域,它将结构特征和数量联系起来,如现有或假设的分子的结合亲和力、毒性潜力或药代动力学性质。这种相关性可以通过分析感兴趣的分子的拓扑结构和场或通过模拟它们与生物受体或其模型的空间相互作用来获得。虽然3D-QSAR模拟允许与虚拟受体的特定相互作用方案,但它们假设了配体分子的生物活性构象的知识,并且需要对相关诱导配合的表现形式和大小进行复杂的猜测-受体结合袋对单个配体拓扑结构的适应。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Multidimensional QSAR: Moving from three‐ to five‐dimensional concepts
Quantitative structure-activity relationships (QSAR) is an area of computational research which correlates structural features and quantities such as the binding affinity, toxic potential, or pharmacokinetic properties of an existing or a hypothetical molecule. This correlation may be obtained by analyzing topology and fields of the molecules of interest or by simulating their spatial interactions with biological receptors or models thereof. While 3D-QSAR simulations allow for a specific interaction scheme with the virtual receptor, they presume the knowledge of the bioactive conformation of the ligand molecules and require a sophisticated guess about manifestation and magnitude of the associated induced fit – the adaptation of the receptor binding pocket to the individual ligand topology.
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