InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

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.

Content Type Non OER
Author(s) Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski
Content Link
Content Status publish
Date Published
Content Tags Content type, Publication