2020
DOI: 10.3390/molecules25245942
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Application 2D Descriptors and Artificial Neural Networks for Beta-Glucosidase Inhibitors Screening

Abstract: Beta-glucosidase inhibitors play important medical and biological roles. In this study, simple two-variable artificial neural network (ANN) classification models were developed for beta-glucosidase inhibitors screening. All bioassay data were obtained from the ChEMBL database. The classifiers were generated using 2D molecular descriptors and the data miner tool available in the STATISTICA package (STATISTICA Automated Neural Networks, SANN). In order to evaluate the models’ accuracy and select the best classif… Show more

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Cited by 10 publications
(7 citation statements)
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“…The plot is useful in making informed decisions about selecting the best model for medical diagnosis where accurate probability estimates are crucial. Cumulative gain analysis, on the other hand, evaluates the effectiveness of a model by comparing the cumulative gain of the model against a baseline model widely used in many fields ( 72 , 73 ). By incorporating calibration and cumulative gain analysis into the evaluation of predictive models, we can ensure that the models are reliable, effective, and practical for use in clinical settings.…”
Section: Discussionmentioning
confidence: 99%
“…The plot is useful in making informed decisions about selecting the best model for medical diagnosis where accurate probability estimates are crucial. Cumulative gain analysis, on the other hand, evaluates the effectiveness of a model by comparing the cumulative gain of the model against a baseline model widely used in many fields ( 72 , 73 ). By incorporating calibration and cumulative gain analysis into the evaluation of predictive models, we can ensure that the models are reliable, effective, and practical for use in clinical settings.…”
Section: Discussionmentioning
confidence: 99%
“…Working with the medical dataset is a challenging task, and initially, we need to acquire domain knowledge to get insights into the requirement [ 25 , 26 ]. Its mandate is to visualize, analyse and pre-process based on nature.…”
Section: Proposed Methodologymentioning
confidence: 99%
“…An independent VS study looked for beta-glucosidase inhibitors. The pharmacological applications of these compounds include obesity, diabetes, hyperlipoproteinemia, cancer, HIV, and hepatitis B and C. Employing classification models (two-variable artificial network), eight compounds were identified from BIOFACQUIM as active [ 152 ]. In addition, in an independent study, Barrera-Vázquez et al looked for senolytic compounds which selectively eliminate senescent cells.…”
Section: Latin American Natural Product Databasesmentioning
confidence: 99%