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. PDF  XML

中文翻译：

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优化虚拟筛选的静电相似性：一种新方法

基于配体的虚拟筛选方法已广泛用于药物发现中，作为后续体外和体内表征的过滤器。由于处理的数据库非常大，因此这种预选择过程需要使用快速而精确的方法。在这项工作中，化合物之间的相似性是根据静电势来衡量的。为此，我们提出了一种新的替代方法，称为LBVS-静电。根据获得的结果，我们可以得出结论，用我们的新方法提出的许多化合物是经典方法无法发现的。PDF XML