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Application of semiempirical quantum chemical methods as a scoring function in docking.

Vasilyev, Vladislav; Bliznyuk, Andrei


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

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
Source: Theoretical Chemistry Accounts
DOI: 10.1007/s00214-004-0589-9


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