How to determine ranges of important field grid points in kNN-MFA?
Steps to determine ranges of important field grid points in kNN-MFA • Identify the important field grid points and their interaction type. • Sort the worksheet on the basis of activity in ascending order. • Choose k most active molecules i.e. k bottom most, to increase activity or k top most, to decrease activity of molecule. • For the above chosen k most active molecules, collect the corresponding interaction energy values for the identified important field grid points. • Find out minimum and maximum value of each field point on the basis of interaction energy values of k most active molecules to determine the corresponding range.
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