title: REACH and in silico methods: an attractive opportunity for medicinal chemists.
abstract: REACH, the most ambitious chemical legislation in the world, provides unprecedented opportunities for medicinal chemists. Companies must report (eco)toxicological information about their chemicals, disseminated to the public domain by the European Chemicals Agency after their registration. The availability of this wealth of new toxicological data, together with the promotion of REACH of in silico methods, appoints medicinal chemists to a leading role in the regulatory hazard assessment process. In fact, Quantitative Structure-Activity Relation ship (QSAR) models and predictive toxicology have been applied in drug design and development for decades. Here, we discuss toxicological endpoints and areas where further development is needed to provide an enlightened appraisal of this attractive new opportunity.
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona 4, 70125 Bari, Italy. Electronic address: orazio.nicolotti@uniba.it.
authors.forename: Orazio
authors.initials: O
authors.lastname: Nicolotti
authors.affiliation: IRCCS-Istituto di Ricerche Farmacologiche 'Mario Negri', Via La Masa 19, 20156 Milano, Italy.
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona 4, 70125 Bari, Italy.
authors.forename: Angelo
authors.initials: A
authors.lastname: Carotti
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona 4, 70125 Bari, Italy.
authors.forename: Domenico
authors.initials: D
authors.lastname: Gadaleta
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona 4, 70125 Bari, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Gissi
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona 4, 70125 Bari, Italy.
authors.forename: Giuseppe Felice
authors.initials: GF
authors.lastname: Mangiatordi
authors.affiliation: Dipartimento di Farmacia - Università degli Studi di Napoli 'Federico II', Via D. Montesano 49, 80131 Napoli, Italy.
authors.forename: Ettore
authors.initials: E
authors.lastname: Novellino
mesh_terms: D003198:Computer Simulation; D005062:European Union; D006801:Humans; D008954:Models, Biological; D049329:Nanostructures / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment; D018675:Toxicity Tests