Virtual Screening of Compounds by Chemoinformatics Tools in the Chemistry Labs
Amalia Stefaniu,
Lucia Pirvu,
Eleonora-Mihaela Ungureanu,
Liviu Birzan,
Gabriela Stanciu,
Laura-Bianca Enache,
Veronica Anastasoaie
Affiliations
Amalia Stefaniu
National Institute for Chemical, Pharmaceutical Research and Development, ICCF, 112 Vitan av., 031299 Bucharest, Romania
Lucia Pirvu
National Institute for Chemical, Pharmaceutical Research and Development, ICCF, 112 Vitan av., 031299 Bucharest, Romania
Eleonora-Mihaela Ungureanu
Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, “Politehnica” University of Bucharest, Gheorghe Polizu 1-7, 011061 Bucharest, Romania
Liviu Birzan
Institute of Organic Chemistry “C. D. Nenitzescu” of Romanian Academy, Splaiul Independentei 202B, PO Box 35-108, 060023 Bucharest, Romania
Gabriela Stanciu
Department of Chemistry and Chemical Engineering, Ovidius University of Constanta, 124 Mamaia Blvd, 900527 Constanta, Romania
Laura-Bianca Enache
Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, “Politehnica” University of Bucharest, Gheorghe Polizu 1-7, 011061 Bucharest, Romania
Veronica Anastasoaie
Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, “Politehnica” University of Bucharest, Gheorghe Polizu 1-7, 011061 Bucharest, Romania
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.
