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

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

Abstract

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, q2 LOO = 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, Rm 2 = 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.

Original languageEnglish
Pages (from-to)1387-1394
Number of pages8
JournalEuropean Journal of Medicinal Chemistry
Volume45
Issue number4
DOIs
Publication statusPublished - Apr 2010

Keywords

  • Correlation balance
  • Fullerene
  • HIV-1 PR
  • InChI
  • Optimal descriptor
  • QSAR

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Pharmacology

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