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Quality and Reliability in Analytical Chemistry
Open AccessProceedings

Virtual Screening of Compounds by Chemoinformatics Tools in the Chemistry Labs

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National Institute for Chemical, Pharmaceutical Research and Development, ICCF, 112 Vitan av., 031299 Bucharest, Romania
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Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, “Politehnica” University of Bucharest, Gheorghe Polizu 1-7, 011061 Bucharest, Romania
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Institute of Organic Chemistry “C. D. Nenitzescu” of Romanian Academy, Splaiul Independentei 202B, PO Box 35-108, 060023 Bucharest, Romania
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Department of Chemistry and Chemical Engineering, Ovidius University of Constanta, 124 Mamaia Blvd, 900527 Constanta, Romania
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Author to whom correspondence should be addressed.
Presented at the Virtual Eurachem Workshop 2020—“Quality Assurance for Analytical Laboratories in the University Curriculum”, 14–15 July 2020; Available online: https://eurachem2020.ro/.
Proceedings 2020, 55(1), 9; https://doi.org/10.3390/proceedings2020055009
Published: 22 September 2020
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.
Keywords: chemoinformatics; prediction property; drug-likeness assessment; electrochemistry behavior chemoinformatics; prediction property; drug-likeness assessment; electrochemistry behavior
MDPI and ACS Style

Stefaniu, A.; Pirvu, L.; Ungureanu, E.-M.; Birzan, L.; Stanciu, G.; Enache, L.-B.; Anastasoaie, V. Virtual Screening of Compounds by Chemoinformatics Tools in the Chemistry Labs. Proceedings 2020, 55, 9.

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