Using the local symmetry in amino acids sequences of polypeptides to improve the predictive potential of models of their inhibitor activity

被引：0

作者：

Alla P. Toropova

Andrey A. Toropov

机构：

[1] Istituto di Ricerche Farmacologiche Mario Negri IRCCS,Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science

来源：

Amino Acids | 2023年 / 55卷

关键词：

Polypeptide; Inhibitor activity; Fragment of local symmetry; Monte Carlo method; CORAL software;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The minimal inhibitory concentrations (pMIC) are a valuable measure of the biological activity of polypeptides. Numerical data on the pMIC are necessary to systematize knowledge on polypeptides’ biochemical behaviour. The model of negative decimal logarithm of pMIC of polypeptides in the form of a mathematical function of a sequence of amino acids is suggested. The suggested model is based on the so-called correlation weights of amino acids together with the correlation weights of fragments of local symmetry (FLS). Three kinds of the FLS are considered: (i) three-symbol fragments ‘…xyx…’, (ii) four-symbol fragments ‘…xyyx…’, and (iii) five-symbol fragments ‘…xyzyx…’. The models built using the Monte Carlo technique improved by applying the index of ideality of correlation (IIC) and correlation intensity index (CII).

引用

页码：1437 / 1445

页数：8

共 9 条

[1] Using the local symmetry in amino acids sequences of polypeptides to improve the predictive potential of models of their inhibitor activity
Toropova, Alla P.
Toropov, Andrey A.
[J]. AMINO ACIDS, 2023, 55 (10) : 1437 - 1445
[2] Does the accounting of the local symmetry fragments in quasi-SMILES improve the predictive potential of the QSAR models of toxicity toward tadpoles?
Toropova, Alla P.
Toropov, Andrey A.
Roncaglioni, Alessandra
Benfenati, Emilio
[J]. TOXICOLOGY MECHANISMS AND METHODS, 2024, 34 (07) : 737 - 742
[3] Lung Cancer Classification Models Using Discriminant Information of Mutated Genes in Protein Amino Acids Sequences
Mohsin Sattar
Abdul Majid
[J]. Arabian Journal for Science and Engineering, 2019, 44 : 3197 - 3211
[4] Lung Cancer Classification Models Using Discriminant Information of Mutated Genes in Protein Amino Acids Sequences
Sattar, Mohsin
Majid, Abdul
[J]. ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 2019, 44 (04) : 3197 - 3211
[5] Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?
Toropov, Andrey A.
Toropova, Alla P.
Roncaglioni, Alessandra
Benfenati, Emilio
[J]. ENVIRONMENTAL SCIENCE-ADVANCES, 2023, 2 (06): : 916 - 921
[6] The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides
Toropova, Alla P.
Toropov, Andrey A.
Carnesecchi, Edoardo
Benfenati, Emilio
Dorne, Jean Lou
[J]. ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH, 2020, 27 (12) : 13339 - 13347
[7] The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides
Alla P. Toropova
Andrey A. Toropov
Edoardo Carnesecchi
Emilio Benfenati
Jean Lou Dorne
[J]. Environmental Science and Pollution Research, 2020, 27 : 13339 - 13347
[8] Correlation and prediction the activity coefficients and solubility of amino acids and simple peptide in aqueous solution using the modified local composition model
Pazuki, G. R.
Taghikhani, V.
Vossoughi, M.
[J]. FLUID PHASE EQUILIBRIA, 2007, 255 (02) : 160 - 166
[9] Correlation intensity index (CII) as a benchmark of predictive potential: Construction of quantitative structure activity relationship models for anti-influenza single-stranded DNA aptamers using Monte Carlo optimization
Kumar, Parvin
Kumar, Ashwani
[J]. JOURNAL OF MOLECULAR STRUCTURE, 2021, 1246

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