PMID: 9538521Apr 16, 1998Paper

Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches

Journal of Chemical Information and Computer Sciences
S J ChoA Tropsha

Abstract

We have developed a novel strategy for rational design of targeted peptide libraries. The goal of this method is to select a subset of natural amino acids that are most likely to be present in active peptides for the synthesis of library. Two different protocols are employed where chemical structures of peptides are described either by topological indices or by a combination of physicochemical descriptors for individual amino acids. The selection of a peptide as a candidate for the targeted library is based either on its chemical similarity to a biologically active probe or on its biological activity predicted from a preconstructed quantitative structure-activity (QSAR) equation. The optimization of the library is achieved by means of genetic algorithms (GA). This method was tested by rational design of the library with bradykinin-potentiating activity. Twenty-eight bradykinin-potentiating pentapeptides were used as a training set for the development of a QSAR equation, and, alternatively, two active pentapeptides, VEWAK and VKWAP, were used as probe molecules. In each case, the frequency distribution of amino acids in the top 100 peptides suggested by the method resembles the frequency distribution of amino acids found in the ...Continue Reading

References

Jul 1, 1987·Journal of Medicinal Chemistry·S HellbergS Wold
Nov 12, 1993·Journal of Medicinal Chemistry· Ajay
Apr 16, 1998·Journal of Chemical Information and Computer Sciences·W ZhengA Tropsha
Aug 1, 1988·Journal of the American Chemical Society·R D CramerJ D Bunce

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Citations

May 5, 1999·Journal of Chromatography. B, Biomedical Sciences and Applications·J A BoutinJ L Fauchère
Feb 23, 2002·Journal of Molecular Graphics & Modelling·Alexander Golbraikh, Alexander Tropsha
Jun 20, 2002·Journal of Molecular Graphics & Modelling·Stefan Balaz, Viera Lukacova
May 29, 2000·Current Opinion in Chemical Biology·D Gorse, R Lahana
Feb 18, 2016·Journal of Medicinal Chemistry·Petra Schneider, Gisbert Schneider
Nov 2, 2013·Drug Discovery Today. Technologies·David E Leahy, Vladimir Sykora
Jul 27, 2007·Journal of Peptide Science : an Official Publication of the European Peptide Society·Feifei TianZhiliang Li
Sep 21, 2010·Journal of Peptide Science : an Official Publication of the European Peptide Society·Jianfeng CaiMao Shu
May 31, 2016·International Journal of Molecular Sciences·Emili Besalú
Jul 12, 2010·Molecular Informatics·Alexander Tropsha
May 6, 2007·Cognitive Science·Thomas L Griffiths, Michael L Kalish
Apr 22, 2011·Journal of Computational Chemistry·Raghuvir R S PissurlenkarEvans C Coutinho
Jun 29, 2011·Future Medicinal Chemistry·Thierry Langer
Jul 28, 2018·Science Advances·Mariya PopovaAlexander Tropsha
Nov 5, 2019·Molecular Informatics·Philippe GantzerCarlos Nieto-Draghi
Mar 13, 2021·Journal of Chemical Information and Modeling·Peng ZhouHeyan Wang
Mar 30, 2021·Expert Opinion on Drug Discovery·José Jiménez-LunaGisbert Schneider
Apr 8, 2009·Journal of Medicinal Chemistry·William R PittColin R Groom
Aug 19, 2021·Journal of Chemical Information and Modeling·Philippe GantzerCarlos Nieto-Draghi
Jan 5, 2021·Journal of Chemical Information and Modeling·Maria KorshunovaOlexandr Isayev

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