The International Chemical Identifier (InChI) has been used to construct InChI-based optimal descriptors to model the binding affinity for fullerene[C60]-based inhibitors of human immunodeficiency virus type 1 aspartic protease (HIV-1 PR). Statistical characteristics of the one-variable model obtained by the balance of correlations are as follows: n = 8, r2 = 0.9769, q2LOO = 0.9646, s = 0.099, F = 254 (subtraining set); n = 7, r2 = 0.7616, s = 0.681, F = 16 (calibration set); n = 5, r2 = 0.9724, s = 0.271, F = 106, Rm2 = 0.9495 (test set). Predictability of this approach has been checked with three random splits of the data: into the subtraining set, calibration set, and test set.
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