文章基本信息

标题：Virtual Screening of Compounds by Chemoinformatics Tools in the Chemistry Labs
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作者：Amalia Stefaniu ; Lucia Pirvu ; Eleonora-Mihaela Ungureanu 等
期刊名称：Proceedings
电子版ISSN：2504-3900
出版年度：2020
卷号：54
期号：49
页码：9
DOI：10.3390/proceedings2020055009
语种：English
出版社：MDPI AG
摘要：Virtual screening of compound libraries for property predictions has various applications such as: prediction of oxido-reduction potentials in view of molecular recognition, drug-likeness assessment, and design of new potential therapeutic agents, quantitative structure-property and activity relationships (QSPR/QSAR) modeling to design new structures and property predictions. Available free online platforms or specialized software provide us with vital help to design, characterize and evaluate molecular features and descriptors for imaginary systems or newly synthesized ones, to establish their potential for new applications by controlling and modeling their chemical/ biochemical behavior and properties. Predictions allow us to reduce the time spent, the cost of reagents or elaborate and costly assays, and provide us enlarged and complex perspectives.