Web21 ago 2024 · In this study, a novel hERG classification model based on SVM and descriptor selection by NSGA-II was developed using the integrated dataset. The … Web1 mag 2004 · When applied to the HERG dataset in the current study, CAT-based classification was accurate 80% of the time, with a false negative rate of 59% and a false positive rate of 9%. Given the essentially identical performance of the 3D and some of the 2D classification schemes, we wondered if using them in combination would lead to …
Predicting hERG channel blockers with directed message passing …
Web28 nov 2024 · This dataset was built during a research project, in the field of Computer-Aided Drug Discovery (CADD), funded by the Natural Sciences and Engineering Research Council of Canada (NSERC) Discovery grant. The aim of the project was to build descriptor-based machine learning models for hERG cardiotoxicity liability predictions. The dataset … Web11 ago 2014 · We have compiled the largest publicly available dataset of hERG binding, contg. 11, 958 compds. from the ChEMBL database. Once curated, this dataset contained 4, 980 compds. for modeling. criatibrincando itatiba
hERG liability classification models using machine learning …
Web1 nov 2024 · A dataset of 8705 compounds with hERG potency data was used to build many classification models. Three classifiers, Random Forest, Multi-layer Perceptron & … Web3 set 2024 · Finally, for the hERG dataset, both R 2 and Q F 1 / F 2 / F 3 2 values are low yet the enrichment values for the training, validation and test set 1 are excellent. Looking at the results obtained for test set 2, we first note that due to data set limitations (see Methods section), in some cases the number of active compounds is too low to attach much … Web29 mag 2024 · In this study, we generated a reliable hERG-related cardiotoxicity dataset composed of 2130 compounds, which were carried out under constant conditions. Based … criativaê