title: Mind the Gap! A Journey towards Computational Toxicology.
abstract: Computational methods have advanced toxicology towards the development of target-specific models based on a clear cause-effect rationale. However, the predictive potential of these models presents strengths and weaknesses. On the good side, in silico models are valuable cheap alternatives to in vitro and in vivo experiments. On the other, the unconscious use of in silico methods can mislead end-users with elusive results. The focus of this review is on the basic scientific and regulatory recommendations in the derivation and application of computational models. Attention is paid to examine the interplay between computational toxicology and drug discovery and development. Avoiding the easy temptation of an overoptimistic future, we report our view on what can, or cannot, realistically be done. Indeed, studies of safety/toxicity represent a key element of chemical prioritization programs carried out by chemical industries, and primarily by pharmaceutical companies.
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Giuseppe Felice
authors.initials: GF
authors.lastname: Mangiatordi
authors.affiliation: Dipartimento Interateneo di Fisica 'M.Merlin', Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Domenico
authors.initials: D
authors.lastname: Alberga
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Cosimo Damiano
authors.initials: CD
authors.lastname: Altomare
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Angelo
authors.initials: A
authors.lastname: Carotti
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Catto
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Saverio
authors.initials: S
authors.lastname: Cellamare
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Domenico
authors.initials: D
authors.lastname: Gadaleta
authors.affiliation: Dipartimento Interateneo di Fisica 'M.Merlin', Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Gianluca
authors.initials: G
authors.lastname: Lattanzi
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Leonetti
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Leonardo
authors.initials: L
authors.lastname: Pisani
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Angela
authors.initials: A
authors.lastname: Stefanachi
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy.
authors.forename: Daniela
authors.initials: D
authors.lastname: Trisciuzzi
authors.affiliation: Dipartimento di Farmacia-Scienze del Farmaco, Università di Bari 'AldoMoro', Via Orabona, 4, 70126, Bari, Italy. orazio.nicolotti@uniba.it.
authors.forename: Orazio
authors.initials: O
authors.lastname: Nicolotti
mesh_terms: D000818:Animals; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods*; D064420:Drug-Related Side Effects and Adverse Reactions / Q000209:etiology; D006801:Humans; D014116:Toxicology / Q000379:methods
keywords: applicability domain; data quality; drug discovery; read-across; toxicology databases