EventsMOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed.
Published
with-doi10.3390/mol2net-06-09111 (registering DOI)
This submission belongs to the session 01. CHEMBIOMOL-06: Chem. Biol. & Med. Chem. Workshop, Bilbao-Rostock, Germany-Galveston, Texas, USA, 2020 of the event MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed.
Published date
12 Jan, 2021
Citation
Karel Diéguez-Santana, Amilkar Y. Puris Caceres, Oscar M Rivera-Borroto, Gerardo M. Casañola-Martin, Dual inhibitors of α-amylase and α-glucosidase for the diabetes treatment: A fuzzy rules and machine learning approach, in Proceedings of MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed., 30 January 2020–30 January 2021, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-06-09111
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Dual inhibitors of α-amylase and α-glucosidase for the diabetes treatment: A fuzzy rules and machine learning approach

Amilkar Y. Puris Caceres 2
Oscar M Rivera-Borroto 3,4,5
1. Universidad Regional Amazónica Ikiam, Parroquia Muyuna km 7 vía Alto Tena, 150150, Tena-Napo, Ecuador
2. Facultad de Ciencias de La Ingeniería, Universidad Técnica Estatal de Quevedo, Ecuador
3. Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid, España
4. Department of Dev. Mathematics, Houston Community College-West Loop Campus, Houston TX, 77081, USA.
5. Department of Mathematics, Lone Star College-CyFair Campus, Houston, TX, 77433, USA
6. Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada
7. Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, ND, 58102, USA.
Abstract

In this report, we propose the Machine Learning FURIA-C as a cutting-edge to classify drug-like compounds with anti-diabetic inhibitory ability toward the main two pharmacological targets α-amylase, and α-glucosidase. This model was tested for its classification capability over each repository, 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. Some of the rules derived from the training series and active classification rules were interpreted. An important external validation step, comparing our method with the ones already reported, was included as well. The Holm test comparison showed significant differences (p-value<0.05) between Furia C versus Linear Discriminating Analysis (LDA) and Bayes Network, the former beating the last two ones. According to the relative ranking score, the out-performing technique is FURIA-C. Our analysis suggests that Furia-C could be used as a cutting-edge technique to predict (classify or screen), the α-amylase and α-glucosidase inhibitory activity, leading to the discovery of potent antidiabetic agents.

Keywords
Anti-diabetic Agents
induction rule
FURIA-C
QSAR
Machine-learning techniques
Manuscript
Poster
mol2net-06_MOL2NET-2020-template (P2).pdf
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