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Citation: Mei Hu, Zhou Yuan, Sun Li-Li, Li Zhi-Liang. A New Descriptor of Amino Acids and Its Application in Peptide QSAR[J]. Acta Physico-Chimica Sinica, ;2004, 20(08): 821-825. doi: 10.3866/PKU.WHXB20040808 shu

A New Descriptor of Amino Acids and Its Application in Peptide QSAR

1.
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

Received Date: 25 December 2003
Available Online: 15 August 2004

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. od 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.
- Amino acids;Peptide;Topology;Principal component scores vector of structural and topological variables (VSTV);Quantitative structure activity relationship;Partial least squares regression
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