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T-scale as a novel vector of topological descriptors for amino acids and its application in QSARs of peptides

✍ Scribed by Feifei Tian; Peng Zhou; Zhiliang Li

Publisher: Elsevier Science
Year: 2007
Tongue: English
Weight: 183 KB
Volume: 830
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2006.07.004

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✦ Synopsis

In this paper, a new topological descriptor T-scale is derived from principal component analysis (PCA) on the collected 67 kinds of structural and topological variables of 135 amino acids. Applying T-scale to three peptide panels as 58 angiotensin-converting enzyme (ACE) inhibitors, 20 thromboplastin inhibitors (TI) and 28 bovine lactoferricin-(17-31)-pentadecapeptides (LFB), the resulting QSAR models, constructed by partial least squares (PLS), are all superior to reference reports, with correlative coefficient r 2 and cross-validated q 2 of 0.845, 0.786; 0.996, 0.782 (0.988, 0.961); 0.760, 0.627, respectively.

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