PMID: 11902658Mar 21, 2002Paper

Molecular modeling as a powerful technique for understanding small-large molecules interactions

Il Farmaco
Maurizio BottaAndrea Tafi

Abstract

In the present review we summarize recent work, aimed at a better understanding of the interactions in macromolecule ligand complexes, performed by means of computational tools such as pseudoreceptor generation, molecular docking, conformational search and energy minimization. While the first approach has been applied when the three-dimensional structural properties of the biological target were unknown, the remaining protocols exploited the knowledge of the overall structure of the involved macromolecules and their active sites. Molecular modeling techniques were used in the cases reported to study and propose macromolecular binding sites and to predict their interactions with bioactive conformers of the ligands.

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Citations

Jul 19, 2008·Nature Reviews. Drug Discovery·Yusuf Tanrikulu, Gisbert Schneider
Jan 18, 2008·Journal of Pharmaceutical Sciences·Ales Prokop, Jeffrey M Davidson
Jan 9, 2007·Pharmacology & Therapeutics·Christopher A McDevitt, Richard Callaghan
Sep 22, 2005·Chembiochem : a European Journal of Chemical Biology·Siska CochranIan Bytheway
Dec 6, 2019·Journal of Chemical Information and Modeling·Mattia MoriAndrea Tafi

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