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A Fuzzy System Classification Approach for QSAR Modeling of α-Amylase and α-Glucosidase Inhibitors

Publicado en:Current Computer-Aided Drug Design. 18 (7): 469-479 - 2022-12-01 18(7), DOI: 10.2174/1573409918666220929124820

Autores: Dieguez-Santana, Karel; Puris, Amilkar; Rivera-Borroto, Oscar M; Casanola-Martin, Gerardo M; Rasulev, Bakhtiyor; Gonzalez-Diaz, Humberto

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Introduction This report proposes the application of a new Machine Learning algorithm called Fuzzy Unordered Rules Induction Algorithm (FURIA)-C in the classification of drug-like compounds with antidiabetic inhibitory ability toward the main two pharmacological targets: α-amylase and α-glucosidase. Methods The two obtained QSAR models were tested for classification capability, achieving satisfactory accuracy scores of 94.5% and 96.5%, respectively. Another important outcome was to achieve various α-amylase and α-glucosidase fuzzy rules with high Certainty Factor values. Fuzzy-Rules derived from the training series and active classification rules were interpreted. An important external validation step, comparing our method with those previously reported, was also included. Results The Holm's test comparison showed significant differences (p-value<0.05) between FURIA-C, Linear Discriminating Analysis (LDA), and Bayesian Networks, the former beating the two latter ones according to the relative ranking score of the Holm's test. Conclusion From these results, the FURIA-C algorithm could be used as a cutting-edge technique to predict (classify or screen) the α-amylase and α-glucosidase inhibitory activity of new compounds and hence speed up the discovery of new potent multi-target antidiabetic agents.Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.

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