Application of semiempirical quantum chemical methods as a scoring function in docking.
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Authors
Vasilyev, Vladislav
Bliznyuk, Andrei
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Volume Title
Publisher
Springer
Abstract
A crucial point in docking simulations is the scoring function used for estimation of the target-ligand interaction energy. The usual practice is to employ fast but simplified empirical scoring functions. Rigorous quantum chemical methods are too slow to
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Source
Theoretical Chemistry Accounts