Predicting the affinity of A 2A adenosine receptor antagonists using decision trees
Journal Title: Biotecnología Vegetal - Year 2019, Vol 19, Issue 2
Abstract
Neurodegenerative diseases are being treated by modulating adenosine receptors with more effective, safe and selective antagonists. The objective of the study was to develop a methodology to obtain classification models based on decision tree algorithms and descriptors from 0D to 2D of non-congenital families of organic compounds to qualitatively predict ligand-RAA2A affinity. For this purpose, a non-congeneric database of 315 antagonists was constructed and cured with its inhibition constant in nano molar, labeled as potent and weak. The Dragon and ISIDA / QSPR programs were used to calculate molecular descriptors and five groups of descriptors were obtained. In each group 50 descriptors were selected using the mRMR criterion. The database was divided into Training, Test and External series through a random selection and a generalized k-means cluster analysis. Classifiers were developed and validated using the WEKA program. The results were analyzed using the statistical tests of Friedman and Wilcoxon. The significant influence of parameter m of algorithm J48 on the predictivity was verified for the models that used the descriptors of the aug.a-b and hyb.aug.a groups of ISIDA / QSPR. The best performance model was obtained from the selected descriptors of the ISIDA-all group with a value of m = 6 and reached 90.6% prediction on the External series. The methodology developed to obtain classification models based on decision tree algorithms and descriptors from 0D to 2D of non-congenital families of organic compounds is effective in qualitatively predicting ligand-RAA2A affinity with accuracy, specificity and selectivity greater than 90 %.
Authors and Affiliations
Adonis Huici Corrales, Aliuska Morales Helguera, Evys Ancede Gallardo Ancede Gallardo, Reinaldo Molina Ruiz, Marta Teijeira Bautista, Guillermo Abreu Stincer, Eugenio Martínez Albelo
Keywords
Related Articles
- EP ID EP698032
- DOI -
- Views 51
- Downloads 0
Effect of adding different concentrations of activated carbon on the in vitro multiplication of yams
Phenolic oxidation can cause serious problems in the establishment, multiplication and survival of explants on most of plant species. The present investigation was developed toevaluate the effect of adding different conc...
Influence of MS salts and sucrose concentrations of the culture medium for in vitro plants on the growth of bacterial contaminants from the sugarcane micropropagation
The influence of MS salts and sucrose concentrations on the growth of four strain of bacterial contaminant isolated from multiplication stage and two from the rooting stage of the sugarcane micropropagation was determin...
Effect of the physical state of the culture medium and the number of subcultures in the in vitro multiplication phase of plants of Bambusa vulgaris var. vulgaris. Schrad. ex Wendl.
Bambusa vulgaris var. vulgaris. Scharde ex Wendl. is a fast growing multi-species which provides benefits to agricultural crops. It has been used in plantations and agroforestry systems. In vitro propagation of this sp...
Effect of the application of AIA and sucrose in the in vitro rooting of the varieties Sonate and Lambada of Anthurium andraeanum Lind.
The effect of different concentrations of indole-3-acetic acid (AIA) and sucrose Anthurium andraeanum in the varieties ‘Lambada’ and ‘Sonate’ in the enraizamiento phase during the micropropagation of this specieswas de...
Minitubers formation of four Cuban varieties of Solanum tuberosum L. in greenhouse
The production of seed potato (Solanum tuberosum L.) plants coming from in vitro culture will ensure the rapid spread of promising varieties. The aim of this work was to determine the response of four Cuban varieties d...