title: CORAL: prediction of binding affinity and efficacy of thyroid hormone receptor ligands.
abstract: Quantitative structure - activity relationships (QSARs) for binding affinity of thyroid hormone receptors based on attributes of molecular structure extracted from simplified molecular input-line entry systems (SMILES) are established using the CORAL software (http://www.insilico.eu/coral). The half maximal inhibitory concentration (IC50) is used as the measure of the binding affinity of thyroid hormone receptors. Molecular features which are statistically reliable promoters of increase and decrease for IC50 are suggested. The examples of modifications of molecular structure which lead to the increase or to the decrease of the endpoint are represented.
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy. Electronic address: alla.toropova@marionegri.it.
authors.forename: A P
authors.initials: AP
authors.lastname: Toropova
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy.
authors.forename: A A
authors.initials: AA
authors.lastname: Toropov
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy.
authors.forename: E
authors.initials: E
authors.lastname: Benfenati
mesh_terms: D004305:Dose-Response Relationship, Drug; D006801:Humans; D008024:Ligands; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D011988:Receptors, Thyroid Hormone / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism*; D012984:Software
chemical_list: D008024:Ligands; D011988:Receptors, Thyroid Hormone
keywords: Endocrine disrupting; Monte Carlo method; QSAR; Thyroid hormone receptor