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Acta Physico-Chimica Sinica  2004, Vol. 20 Issue (08): 821-825    DOI: 10.3866/PKU.WHXB20040808
A New Descriptor of Amino Acids and Its Application in Peptide QSAR
Mei Hu;Zhou Yuan;Sun Li-Li;Li Zhi-Liang
College of Chemistry and Chemical Engineering, Chongqing University;Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City;College of Bioengineering, Chongqing University, Chongqing 400044
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Abstract  Quantitative structure-activity relationships (QSARs) are essential to optimize the structure to give desired biological activities in drug development. In this paper, a new descriptor, principal component scores vector of structural and topological variables (VSTV), was derived from a principal components analysis of a matrix of 25 structural and topological variables of 20 natural amino acids. Using the method of partial least squares regression, the scales were then applied in QSARs of 58 angiotensin-converting enzyme inhibitors, 12 bactericidal peptides and 20 thromboplastin inhibitors. Good results were obtained and the multiple correlation coefficients (R2) and cross-validated R2 (Q2) of three models were 0.789, 0.767; 0.996, 0.879; 0.981, 0.480, respectively.

Key wordsAmino acids      Peptide      Topology      Principal component scores vector of structural and topological variables (VSTV)      Quantitative structure activity relationship      Partial least squares regression     
Received: 25 December 2003      Published: 15 August 2004
Corresponding Authors: Li Zhi-Liang     E-mail:
Cite this article:

Mei Hu;Zhou Yuan;Sun Li-Li;Li Zhi-Liang. A New Descriptor of Amino Acids and Its Application in Peptide QSAR. Acta Physico-Chimica Sinica, 2004, 20(08): 821-825.

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