title: Prediction of hERG potassium channel affinity by the CODESSA approach.
abstract: The problem of predicting torsadogenic cardiotoxicity of drugs is afforded in this work. QSAR studies on a series of molecules, acting as hERG K+ channel blockers, were carried out for this purpose by using the CODESSA program. Molecules belonging to the analyzed dataset are characterized by different therapeutic targets and by high molecular diversity. The predictive power of the obtained models was estimated by means of rigorous validation criteria implying the use of highly diagnostic statistical parameters on the test set, other than the training set. Validation results obtained for a blind set, disjoined from the whole dataset initially considered, confirmed the predictive potency of the models proposed here, so suggesting that they are worth to be considered as a valuable tool for practical applications in predicting the blockade of hERG K+ channels.
authors.affiliation: Dipartimento di Scienze Farmaceutiche, Università di Pisa, Via Bonanno 6, 56126 Pisa, Italy.
authors.forename: Alessio
authors.initials: A
authors.lastname: Coi
authors.forename: Ilaria
authors.initials: I
authors.lastname: Massarelli
authors.forename: Laura
authors.initials: L
authors.lastname: Murgia
authors.forename: Marilena
authors.initials: M
authors.lastname: Saraceno
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Calderone
authors.forename: Anna Maria
authors.initials: AM
authors.lastname: Bianucci
mesh_terms: D002460:Cell Line; D051638:Ether-A-Go-Go Potassium Channels / Q000037:antagonists & inhibitors* / Q000378:metabolism*; D006801:Humans; D020128:Inhibitory Concentration 50; D015394:Molecular Structure; D026902:Potassium Channel Blockers / Q000737:chemistry / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship
chemical_list: D051638:Ether-A-Go-Go Potassium Channels; D026902:Potassium Channel Blockers