PDelre93/hERG-QSAR
This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.
This workflow helps pharmaceutical researchers and toxicologists quickly predict whether a chemical compound is likely to cause hERG-related cardiotoxicity. You input chemical structures (SMILES strings) or Dragon molecular descriptors, and it outputs a prediction of whether the compound is an hERG blocker or non-blocker, along with a reliability score. This tool is for scientists working on drug discovery and safety assessment.
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Use this if you need to rapidly screen new chemical compounds for potential hERG cardiotoxicity to prioritize safer drug candidates or assess environmental risks.
Not ideal if you need a detailed mechanistic understanding of hERG binding or if you lack a valid Dragon software license for descriptor generation.
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Jul 21, 2022
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