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基于结构的虚拟筛选中的新兴主题。

Emerging topics in structure-based virtual screening.

机构信息

Life Sciences Department, University of Modena and Reggio Emilia, Via Campi 183, 41125, Modena, Italy.

出版信息

Pharm Res. 2013 May;30(5):1458-63. doi: 10.1007/s11095-013-1012-9. Epub 2013 Mar 7.

DOI:10.1007/s11095-013-1012-9
PMID:23468050
Abstract

Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increasingly important and recognized role in structure-based virtual screening. These approaches are important for treating target flexibility and improving the drug discovery pipeline. In this article I will comment on these two topics and put them into perspective.

摘要

分子动力学模拟和特定化学文库的生成在基于结构的虚拟筛选中发挥着越来越重要和公认的作用。这些方法对于处理靶标柔性和改进药物发现管道非常重要。在本文中，我将对这两个主题进行评论，并阐述它们的意义。

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本文引用的文献

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Exploiting Pharmacological Similarity to Identify Safety Concerns - Listen to What the Data Tells You.利用药理学相似性识别安全问题——倾听数据所传达的信息。
Mol Inform. 2013 Jan;32(1):37-45. doi: 10.1002/minf.201200088. Epub 2013 Jan 14.
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Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method.通过分子力学泊松-玻尔兹曼表面积法进行自由能计算。
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Pharmacophores in Drug Research.药物研究中的药效基团
用于增强药物发现中虚拟筛选的逐残基能量分解药效团模型：作为潜在抗HIV药物的逆转录酶抑制剂鉴定研究
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Reduction of false positives in structure-based virtual screening when receptor plasticity is considered.考虑受体可塑性时基于结构的虚拟筛选中假阳性的减少。
Molecules. 2015 Mar 19;20(3):5152-64. doi: 10.3390/molecules20035152.
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Role of bifidobacteria in the hydrolysis of chlorogenic acid.双歧杆菌在绿原酸水解中的作用。
Microbiologyopen. 2015 Feb;4(1):41-52. doi: 10.1002/mbo3.219. Epub 2014 Dec 16.
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Hierarchical virtual screening approaches in small molecule drug discovery.小分子药物发现中的分层虚拟筛选方法。
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8
Structure-based discovery of the first allosteric inhibitors of cyclin-dependent kinase 2.基于结构的细胞周期蛋白依赖性激酶2首个变构抑制剂的发现
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5
Public domain databases for medicinal chemistry.药物化学的公共领域数据库。
J Med Chem. 2012 Aug 23;55(16):6987-7002. doi: 10.1021/jm300501t. Epub 2012 Jul 11.
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Relating molecular properties and in vitro assay results to in vivo drug disposition and toxicity outcomes.将分子性质和体外试验结果与体内药物处置和毒性结果相关联。
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7
Automated recycling of chemistry for virtual screening and library design.自动化化学循环用于虚拟筛选和库设计。
J Chem Inf Model. 2012 Jul 23;52(7):1777-86. doi: 10.1021/ci300157m. Epub 2012 Jul 2.
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Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation.迈向黄金标准：关于公共领域化学数据库的质量以及改善现状的方法。
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Established and emerging trends in computational drug discovery in the structural genomics era.结构基因组学时代计算药物发现的既定趋势与新趋势。
Chem Biol. 2012 Jan 27;19(1):29-41. doi: 10.1016/j.chembiol.2011.12.007.
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Advances and applications of binding affinity prediction methods in drug discovery.结合亲和力预测方法在药物发现中的进展与应用。
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