Application of semiempirical quantum chemical methods as a scoring function in docking.
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
|Collections||ANU Research Publications|
|Source:||Theoretical Chemistry Accounts|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.