Croatica Chemica Acta, Vol. 89 No. 4, 2016.
Izvorni znanstveni članak
https://doi.org/10.5562/cca3027
Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds
Emili Besalú
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
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
Datum izdavanja:
19.12.2016.
Posjeta: 2.224 *