title: Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data.
abstract: BACKGROUND
  The ethical and practical limitation of animal testing has recently promoted computational methods for the fast screening of huge collections of chemicals.
  
  
  RESULTS
  The authors derived 24 reliable docking-based classification models able to predict the estrogenic potential of a large collection of chemicals provided by the US Environmental Protection Agency. Model performances were challenged by considering AUC, EF1% (EFmax = 7.1), -LR (at sensitivity = 0.75); +LR (at sensitivity = 0.25) and 37 reference compounds comprised within the training set. Moreover, external predictions were made successfully on ten representative known estrogenic chemicals and on a set consisting of >32,000 chemicals.
  
  
  CONCLUSIONS
  The authors demonstrate that structure-based methods, widely applied to drug discovery programs, can be fairly adapted to exploratory toxicology studies.
authors.affiliation: Dipartimento di Farmacia - Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, Bari I-70126, Italy.
authors.forename: Daniela
authors.initials: D
authors.lastname: Trisciuzzi
authors.affiliation: Dipartimento Interateneo di Fisica 'M. Merlin', Università degli Studi di Bari 'Aldo Moro', INFN, Via E. Orabona, 4, Bari I-70126, Italy.
authors.forename: Domenico
authors.initials: D
authors.lastname: Alberga
authors.affiliation: National Center for Computational Toxicology, US Environmental Protection Agency, 109 T.W. Alexander Drive, Research Triangle Park, NC 27711, USA.
authors.forename: Kamel
authors.initials: K
authors.lastname: Mansouri
authors.affiliation: National Center for Computational Toxicology, US Environmental Protection Agency, 109 T.W. Alexander Drive, Research Triangle Park, NC 27711, USA.
authors.forename: Richard
authors.initials: R
authors.lastname: Judson
authors.affiliation: Dipartimento di Farmacia - Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, Bari I-70126, Italy.
authors.forename: Saverio
authors.initials: S
authors.lastname: Cellamare
authors.affiliation: Dipartimento di Farmacia - Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, Bari I-70126, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Catto
authors.affiliation: Dipartimento di Farmacia - Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, Bari I-70126, Italy.
authors.forename: Angelo
authors.initials: A
authors.lastname: Carotti
authors.affiliation: IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Via Privata Giuseppe La Masa, 19, 20156 Milano, Italy.
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
authors.affiliation: Dipartimento di Farmacia - Università degli Studi di Napoli 'Federico II' Corso Umberto I, 40 - 80138 Napoli, Italy.
authors.forename: Ettore
authors.initials: E
authors.lastname: Novellino
authors.affiliation: Dipartimento di Farmacia - Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, Bari I-70126, Italy.
authors.forename: Giuseppe Felice
authors.initials: GF
authors.lastname: Mangiatordi
authors.affiliation: Dipartimento di Farmacia - Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, Bari I-70126, Italy.
authors.forename: Orazio
authors.initials: O
authors.lastname: Nicolotti
mesh_terms: D000818:Animals; D019540:Area Under Curve; D001665:Binding Sites; D055808:Drug Discovery; D004965:Estrogen Antagonists / Q000145:classification / Q000633:toxicity; D020847:Estrogen Receptor Modulators / Q000145:classification / Q000633:toxicity; D062105:Molecular Docking Simulation; D021281:Quantitative Structure-Activity Relationship; D012372:ROC Curve; D011960:Receptors, Estrogen / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism; D012984:Software
chemical_list: D004965:Estrogen Antagonists; D020847:Estrogen Receptor Modulators; D011960:Receptors, Estrogen