Exploring QSAR of Non-Nucleoside Reverse Transcriptase Inhibitors by Neural Networks: TIBO Derivatives

Abstract: Human Immunodeficiency Virus type 1 (HIV-1) reverse transcriptase is an important target for chemotherapeutic agents against the AIDS disease. 4,5,6,7-Tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-ones (TIBO) derivatives are potent non-nucleoside reverse transcriptase inhibitors (NNRTIs). In the present work, quantitative structure-activity relationship (QSAR) analysis for a set of 82 TIBO derivatives has been investigated by means of a three-layered neural network (NN). It has been shown that NN can be a potential tool in the investigation of QSAR analysis compared with the models given in the literature. NN gave good statistical results both in fitting and prediction processes (0.861 ≤ r² ≤ 0.928, 0.839 ≤q² ≤ 0.845). The relevant factors controlling the anti-HIV-1 activity of TIBO derivatives have been identified. The results are along the same lines as those of our previous studies on HEPT derivatives and indicate the importance of the hydrophobic parameter in modeling the QSAR for TIBO derivatives.

• Publication year

  2004

• Venue

  International Journal of Molecular Sciences

• Publication date

  2004-01-30

• Fields of study

  Biology, Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.3390/I5020048
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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