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https://doi.org/10.5562/cca3027

Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds

Emili Besalú   ORCID icon orcid.org/0000-0003-0093-5714 ; Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, C/ Maria Aurelia Capmany, 69, 17003 Girona, Catalonia, Spain
Lionello Pogliani ; Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, Burjassot (València), Spain, and MOLware SL, Valencia, Spain
Jesús Vicente de Julián-Ortiz ; ProtoQSAR SL, Parc Científic, 46980 Paterna / Departament de Química Física, Facultat de Farmàcia, Universitat de Valencia, Av. V. Andrés Estellés 0, 46100 Burjassot, Valencia, Spain

Puni tekst: engleski, pdf (1 MB) str. 481-492 preuzimanja: 1.447* citiraj
APA 6th Edition
Besalú, E., Pogliani, L. i de Julián-Ortiz, J.V. (2016). Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds. Croatica Chemica Acta, 89 (4), 481-492. https://doi.org/10.5562/cca3027
MLA 8th Edition
Besalú, Emili, et al. "Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds." Croatica Chemica Acta, vol. 89, br. 4, 2016, str. 481-492. https://doi.org/10.5562/cca3027. Citirano 27.09.2021.
Chicago 17th Edition
Besalú, Emili, Lionello Pogliani i Jesús Vicente de Julián-Ortiz. "Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds." Croatica Chemica Acta 89, br. 4 (2016): 481-492. https://doi.org/10.5562/cca3027
Harvard
Besalú, E., Pogliani, L., i de Julián-Ortiz, J.V. (2016). 'Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds', Croatica Chemica Acta, 89(4), str. 481-492. https://doi.org/10.5562/cca3027
Vancouver
Besalú E, Pogliani L, de Julián-Ortiz JV. Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds. Croatica Chemica Acta [Internet]. 2016 [pristupljeno 27.09.2021.];89(4):481-492. https://doi.org/10.5562/cca3027
IEEE
E. Besalú, L. Pogliani i J.V. de Julián-Ortiz, "Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds", Croatica Chemica Acta, vol.89, br. 4, str. 481-492, 2016. [Online]. https://doi.org/10.5562/cca3027

Sažetak
The Superposing Significant Interaction Rules (SSIR) method is revised and implemented. The method is a simple combinatorial procedure, which deals with in situ generated rules among a dichotomized congeneric molecular family, selecting the most probabilistically relevant ones. The mere counting of the number of relevant rules attached to new compounds generates a molecular ranking useful for database filtering, refinement and prediction. The algorithm only needs for a symbolic molecular representation and this allows for mining the database in a confidential manner. Third parties will not know the real compounds that are on the way to be worked out. The procedure is tested for a complete series of substituted amino acids. Areas under the receiver operating characteristic (AU-ROC) are always greater than 0.9 for all the following tried protocols: training, leave-one out, balanced leave-two-out and 5-fold cross validations and, finally, a stochastic series of calculations combined with a randomization test.

Ključne riječi
SSIR method; Congener series; Ranking; SAR; Balanced Leave-two-out cross validation (BL2O)

Hrčak ID: 177236

URI
https://hrcak.srce.hr/177236

Posjeta: 1.675 *