Multiple machine learning methods aided virtual screening of Na_V 1.5 inhibitors.

ABSTRACT: Na_v 1.5 sodium channels contribute to the generation of the rapid upstroke of the myocardial action potential and thereby play a central role in the excitability of myocardial cells. At present, the patch clamp method is the gold standard for ion channel inhibitor screening. However, this method has disadvantages such as high technical difficulty, high cost and low speed. In this study, novel machine learning models to screen chemical blockers were developed to overcome the above shortage. The data from the ChEMBL Database were employed to establish the machine learning models. Firstly, six molecular fingerprints together with five machine learning algorithms were used to develop 30 classification models to predict effective inhibitors. A validation and a test set were used to e

SUBMITTER: Kong W 

PROVIDER: S-EPMC9843531 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature