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Updated: Aug 19, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
New potential antihistaminic compounds. Virtual combinatorial chemistry, computational screening, real synthesis, and
María J Duart1, Gerardo M Antón-Fos, Pedro A Alemán
1Departamento de Ingenieria, División Farmacia y Tecnología Farmacéutica, Universidad Miguel Hernández, Alicante, Spain.
Abstract:
To study the utility of the virtual combinatorial chemistry coupled with computational screening, a library of amine and urea derivatives was designed by virtual combinatorial synthesis and eventually computationally screened by a mathematical topological model as antihistaminic compounds. The results reveal that virtual combinatorial synthesis and virtual screening together with molecular topology are a powerful tool in the design of new drugs.
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