药物设计中的分子建模。
Molecular Modeling in Drug Design.
机构信息
Heidelberg Institute for Theoretical Studies (HITS), Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.
Zentrum für Molekulare Biologie der Universität Heidelberg (ZMBH), DKFZ-ZMBH Alliance, Im Neuenheimer Feld 282, and Interdisciplinary Center for Scientific Computing (IWR), Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
出版信息
Molecules. 2019 Jan 17;24(2):321. doi: 10.3390/molecules24020321.
Abstract
This Special Issue contains thirteen articles that provide a vivid snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges [...].
摘要
本特刊包含十三篇文章，生动地展示了药物设计中分子建模的最新技术水平，阐述了近期的进展，并批判性地讨论了重要的挑战。
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Molecular Modeling in Drug Design.药物设计中的分子建模。
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Protein-Protein Docking in Drug Design and Discovery.药物设计与发现中的蛋白质-蛋白质对接
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Advances in Computational Techniques to Study GPCR-Ligand Recognition.计算技术在研究 G 蛋白偶联受体-配体识别中的进展。
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Molecular docking methodologies.分子对接方法。
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Molecular dynamics techniques for modeling G protein-coupled receptors.用于模拟G蛋白偶联受体的分子动力学技术
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Characterization of Ligand Binding to GPCRs Through Computational Methods.通过计算方法对配体与G蛋白偶联受体的结合进行表征。
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Investigation of Phospholipase Cγ1 Interaction with SLP76 Using Molecular Modeling Methods for Identifying Novel Inhibitors.采用分子建模方法研究 PLCγ1 与 SLP76 的相互作用，以鉴定新型抑制剂。
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Solvents to Fragments to Drugs: MD Applications in Drug Design.从溶剂到碎片再到药物：药物设计中的 MD 应用。
Molecules. 2018 Dec 11;23(12):3269. doi: 10.3390/molecules23123269.
2
Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study.细胞外环和膜脂在神经元腺苷受体 2A 型配体识别中的作用：增强采样模拟研究。
Molecules. 2018 Oct 12;23(10):2616. doi: 10.3390/molecules23102616.
3
Artificial Intelligence in Drug Design.人工智能在药物设计中的应用。
Molecules. 2018 Oct 2;23(10):2520. doi: 10.3390/molecules23102520.
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Targeting Difficult Protein-Protein Interactions with Plain and General Computational Approaches.针对具有挑战性的蛋白质-蛋白质相互作用的简单而通用的计算方法。
Molecules. 2018 Sep 4;23(9):2256. doi: 10.3390/molecules23092256.
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Role of Resultant Dipole Moment in Mechanical Dissociation of Biological Complexes.偶极矩在生物复合物机械解离中的作用。
Molecules. 2018 Aug 10;23(8):1995. doi: 10.3390/molecules23081995.
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Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces.真正目标导向的药效团建模：一种用于绘制分子间表面的新工具。
Molecules. 2018 Aug 6;23(8):1959. doi: 10.3390/molecules23081959.
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Binding Affinity via Docking: Fact and Fiction.结合亲和力通过对接：事实与虚构。
Molecules. 2018 Jul 30;23(8):1899. doi: 10.3390/molecules23081899.
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Molecules. 2018 Jul 27;23(8):1876. doi: 10.3390/molecules23081876.
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Comparative Study of Carborane- and Phenyl-Modified Adenosine Derivatives as Ligands for the A2A and A3 Adenosine Receptors Based on a Rigid in Silico Docking and Radioligand Replacement Assay.基于刚性计算机对接和放射性配体替换测定的新型腺嘌呤衍生物作为 A2A 和 A3 腺苷受体配体的比较研究：碳硼烷和苯修饰物。
Molecules. 2018 Jul 25;23(8):1846. doi: 10.3390/molecules23081846.
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Theoretical Model of EphA2-Ephrin A1 Inhibition.EphA2-Ephrin A1 抑制的理论模型。
Molecules. 2018 Jul 11;23(7):1688. doi: 10.3390/molecules23071688.
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