{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["7(1)"],"submitter":["Springer C"],"pubmed_abstract":["<h4>Background</h4>Drugs that bind to the human Ether-a-go-go Related Gene (hERG) potassium channel and block its ion conduction can lead to Torsade de Pointes (TdP), a fatal ventricular arrhythmia. Thus, compounds are screened for hERG inhibition in the drug development process; those found to be active face a difficult road to approval. Knowing which structural transformations reduce hERG binding would be helpful in the lead optimization phase of drug discovery.<h4>Results</h4>To identify such transformations, we carried out a comprehensive analysis of all approximately 33,000 compound pairs in the Novartis internal database which have IC50 values in the dofetilide displacement assay. Most molecular transformations have only a single example in the data set; however, a few dozen transfor"],"journal":["Chemistry Central journal"],"pagination":["167"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3854090"],"repository":["biostudies-literature"],"pubmed_title":["A fingerprint pair analysis of hERG inhibition data."],"pmcid":["PMC3854090"],"pubmed_authors":["Sokolnicki KL","Springer C"],"additional_accession":[]},"is_claimable":false,"name":"A fingerprint pair analysis of hERG inhibition data.","description":"<h4>Background</h4>Drugs that bind to the human Ether-a-go-go Related Gene (hERG) potassium channel and block its ion conduction can lead to Torsade de Pointes (TdP), a fatal ventricular arrhythmia. Thus, compounds are screened for hERG inhibition in the drug development process; those found to be active face a difficult road to approval. Knowing which structural transformations reduce hERG binding would be helpful in the lead optimization phase of drug discovery.<h4>Results</h4>To identify such transformations, we carried out a comprehensive analysis of all approximately 33,000 compound pairs in the Novartis internal database which have IC50 values in the dofetilide displacement assay. Most molecular transformations have only a single example in the data set; however, a few dozen transfor","dates":{"release":"2013-01-01T00:00:00Z","publication":"2013 Oct","modification":"2026-04-08T05:15:48.751Z","creation":"2019-03-27T01:18:06Z"},"accession":"S-EPMC3854090","cross_references":{"pubmed":["24144230"],"doi":["10.1186/1752-153X-7-167"]}}