Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology

Savins PUERTAS-MARTIN; Juana L. REDONDO; Horacio PEREZ-SANCHEZ; Pilar M. ORTIGOSA

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Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology

机译：优化虚拟筛选的静电相似性：一种新方法

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Ligand Based Virtual Screening methods are widely used in drug discovery as filters for subsequent in-vitro and in-vivo characterization. Since the databases processed are enormously large, this pre-selection process requires the use of fast and precise methodologies. In this work, the similarity between compounds is measured in terms of electrostatic potential. To do so, we propose a new and alternative methodology, called LBVS-Electrostatic. Accordingly to the obtained results, we are able to conclude that many of the compounds proposed with our novel approach could not be discovered with the classical one.

机译：基于配体的虚拟筛选方法广泛用于药物发现作为过滤器，用于随后的体外和体内表征。由于处理的数据库非常大，因此该预选过程需要使用快速和精确的方法。在这项工作中，化合物之间的相似性在静电势方面测量。为此，我们提出了一种新的和替代方法，称为LBVS-eyretatic。因此，对于所得的结果，我们能够得出结论，许多通过古典的方法无法发现我们的新方法提出的化合物。

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来源
《Informatica》 |2020年第4期|821-839|共19页
作者
Savins PUERTAS-MARTIN; Juana L. REDONDO; Horacio PEREZ-SANCHEZ; Pilar M. ORTIGOSA;
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作者单位

Supercomputing -Algorithms Research Group (SAL) University of Almeria Agrifood Campus of International Excellence ceiA3 Spain;

Supercomputing -Algorithms Research Group (SAL) University of Almeria Agrifood Campus of International Excellence ceiA3 Spain;

Structural Bioinformatics and High Performance Computing Research Group (BIO-HPC) Universidad Catolica de Murcia (UCAM) Spain;

Supercomputing -Algorithms Research Group (SAL) University of Almeria Agrifood Campus of International Excellence ceiA3 Spain;

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收录信息美国《科学引文索引》(SCI);
原文格式 PDF
正文语种 eng
中图分类
关键词
virtual screening; shape similarity; electrostatic similarity;

机译：虚拟筛选;形状相似;静电相似性;

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1. Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening [J] . Markt P, Petersen RK, Flindt EN, Journal of Medicinal Chemistry . 2008,第20期

机译：通过基于药效团建模，3D形状和静电相似性筛选的虚拟筛选方法发现新型PPAR配体
2. Electrostatic-field and surface-shape similarity for virtual screening and pose prediction [J] . Cleves Ann E., Johnson Stephen R., Jain Ajay N. Journal of Computer-Aided Molecular Design . 2019,第10期

机译：虚拟筛选和姿势预测的静电场和表面形状相似性
3. BRUTUS: Optimization of a grid-based similarity function for rigid-body molecular superposition. 1. Alignment and virtual screening applications [J] . Tervo AJ, Ronkko T, Nyronen TH, Journal of Medicinal Chemistry . 2005,第12期

机译：布鲁特斯：刚体分子叠加的基于网格的相似性函数的优化。 1.对齐和虚拟筛选应用
4. Enhancing the Effectiveness of Fingerprint-Based Virtual Screening: Use of Turbo Similarity Searching and of Fragment Frequencies of Occurrence [C] . Shereena M. Arif, Jerome Hert, John D. Holliday, Pattern recognition in bioinformatics . 2009

机译：增强基于指纹的虚拟筛选的有效性：使用Turbo相似性搜索和片段出现频率
5. From 4D-QSAR paradigm to virtual high-throughput screening and molecular similarity. [D] . Tseng, Yufeng Jane. 2002

机译：从4D-QSAR范例到虚拟高通量筛选和分子相似性。
6. Evolutionary chemical binding similarity approach integrated with 3D-QSAR method for effective virtual screening [O] . Prasannavenkatesh Durai, Young-Joon Ko, Cheol-Ho Pan, 2020

机译：进化化学绑定相似性与3D-QSAR方法集成的有效虚拟筛选
7. Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening [O] . Markt P., Petersen R. K., Flindt E. N., 2008

机译：通过基于药效团建模，3D形状和静电相似性筛选的虚拟筛选方法发现新型PPAR配体

Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology

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