The enzyme acetylcholinesterase (AChE) is currently a therapeutic target for the treatment of neurodegenerative diseases. These diseases have highly variable causes but irreversible evolutions. Although the treatments are palliative, they help relieve symptoms and allow a better quality of life, so the search for new therapeutic alternatives is the focus of many scientists worldwide. In this study, we use a freely available dataset downloaded from the ChEMBL site composed of 1975 compounds of great structural diversity and with reported IC50 enzyme inhibition against AChE. Using the MATLAB numerical computation system and the molecular descriptors implemented in the Dragon software, a QSAR-SVM classification model was developed; the obtained parameters are adequate for its adjustment (QTS = 88.63%), and the validation exercises verify that it is stable (QCV = 81.13%), with good predictive power (QPS = 81.15%) and is not the product of a casual correlation. In addition, its application domain was determined to guarantee the reliability of the predictions. Finally, the model was used to predict ACh inhibition by a group of quinazolinones and benzothiadiazine 1,1-dioxides obtained by chemical synthesis, resulting in 14 drug candidates with in silico activity comparable to acetylcholine.
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