We survey low cost high-throughput virtual screening (HTVS) computer programs for instructors who wish to demonstrate molecular docking in their courses. Jacob, Reed B Andersen, Tim McDougal, Owen M This chapter discusses the background and theory of molecular docking software, and covers the usage of some of the most-cited docking software.Īccessible high-throughput virtual screening molecular docking software for students and educators. The setting up of the input structures for the docking is just as important as the docking itself, and analyzing the results of stochastic search methods can sometimes be unclear. Docking can be used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Molecular docking is a key tool in structural molecular biology and computer-assisted drug design.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |