State-of-the-art and dissemination of computational tools for drug-design purposes: a survey among Italian academics and industrial institutions

Future Med Chem. 2013 May;5(8):907-27. doi: 10.4155/fmc.13.59.

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.

MeSH terms

  • Academies and Institutes / economics
  • Algorithms
  • Drug Design*
  • Drug Industry / economics
  • Italy
  • Molecular Dynamics Simulation
  • Quantitative Structure-Activity Relationship
  • Software
  • Surveys and Questionnaires