Zhang, Xudong published the artcileHergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models, Safety of Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, the publication is Journal of Chemical Information and Modeling (2022), 62(8), 1830-1839, database is CAplus and MEDLINE.
The human ether-á-go-go-related gene (hERG) K+ channel plays an important role in cardiac action potentials. The inhibition of the hERG channel may lead to long QT syndrome (LQTS) and even sudden cardiac death. Due to severe hERG-related cardiotoxicity, many drugs have been withdrawn from the market. Therefore, it is necessary to estimate the chem. blockade of hERG in the early stage of drug discovery. In this study, we collected 12,850 compounds with hERG inhibition data from the literature and trained a series of hERG blocking classification models based on the MACCS and Morgan fingerprints. A consensus model named HergSPred was generated based on the individual models using voting principles. The accuracy of HergSPred is higher than previous models using identical training and test sets. Moreover, we analyzed the contribution of each input fingerprint to the prediction output to obtain intuitive chem. insights into the hERG inhibition, which allows visualization of warning substructures that may cause cardiotoxicity in the input compound The model is available at http://www.icdrug.com/ICDrug/T.
Journal of Chemical Information and Modeling published new progress about 21829-25-4. 21829-25-4 belongs to pyridine-derivatives, auxiliary class Membrane Transporter/Ion Channel,Calcium Channel, name is Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, and the molecular formula is C17H37NO3, Safety of Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
Referemce:
https://en.wikipedia.org/wiki/Pyridine,
Pyridine | C5H5N – PubChem