New Potential Antihistaminic Compounds. Virtual Combinatorial Chemistry, Computational Screening, Real Synthesis, and Pharmacological Evaluation
María J. Duart, Gerardo M. Antón-Fos, P. Aleman, Joan B. Gay-Roig, M. Eugenia González‐Rosende, Jorge Gálvez, Ramón García‐Domenech · Journal of Medicinal Chemistry · 2005
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.