title: State-of-the-art and dissemination of computational tools for drug-design purposes: a survey among Italian academics and industrial institutions.
abstract: During the first edition of the Computationally Driven Drug Discovery meeting, held in November 2011 at Dompé Pharma (L'Aquila, Italy), a questionnaire regarding the diffusion and the use of computational tools for drug-design purposes in both academia and industry was distributed among all participants. This is a follow-up of a previously reported investigation carried out among a few companies in 2007. The new questionnaire implemented five sections dedicated to: research group identification and classification; 18 different computational techniques; software information; hardware data; and economical business considerations. In this article, together with a detailed history of the different computational methods, a statistical analysis of the survey results that enabled the identification of the prevalent computational techniques adopted in drug-design projects is reported and a profile of the computational medicinal chemist currently working in academia and pharmaceutical companies in Italy is highlighted.
authors.affiliation: Laboratorio di Chimica Farmaceutica, Dipartimento di Scienze della Salute, Università "Magna Græcia" di Catanzaro, Viale Europa, 88100, Catanzaro, Italy.
authors.forename: Anna
authors.initials: A
authors.lastname: Artese
authors.forename: Stefano
authors.initials: S
authors.lastname: Alcaro
authors.forename: Federica
authors.initials: F
authors.lastname: Moraca
authors.forename: Rocco
authors.initials: R
authors.lastname: Reina
authors.forename: Marzia
authors.initials: M
authors.lastname: Ventura
authors.forename: Gabriele
authors.initials: G
authors.lastname: Costantino
authors.forename: Andrea R
authors.initials: AR
authors.lastname: Beccari
authors.forename: Francesco
authors.initials: F
authors.lastname: Ortuso
mesh_terms: D000047:Academies and Institutes / Q000191:economics; D000465:Algorithms; D015195:Drug Design; D004345:Drug Industry / Q000191:economics; D007558:Italy; D056004:Molecular Dynamics Simulation; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D011795:Surveys and Questionnaires