De novo computer-aided design of novel antiviral agents

Alberto Massarotti; Antonio Coluccia; Giovanni Sorba; Romano Silvestri; Andrea Brancale

doi:10.1016/j.ddtec.2011.11.008

De novo computer-aided design of novel antiviral agents

Drug Discov Today Technol. 2012 Autumn;9(3):e213-8. doi: 10.1016/j.ddtec.2011.11.008.

Authors

Alberto Massarotti¹, Antonio Coluccia², Giovanni Sorba¹, Romano Silvestri², Andrea Brancale³

Affiliations

¹ Dipartimento di Scienze Chimiche, Alimentari, Farmaceutiche e Farmacologiche, Drug and Food Biotechnology Center, Università degli Studi del Piemonte Orientale A. Avogadro Via Bovio 6, 28100 Novara, Italy.
² Istituto Pasteur - Fondazione Cenci Bolognetti, Dipartimento di Chimica e Tecnologie del Farmaco Sapienza Università di Roma Piazzale Aldo Moro 5, I-00185 Roma, Italy.
³ The Welsh School of Pharmacy, Cardiff University King Edward VII Avenue, Cardiff, CF10 3NB, UK. Electronic address:brancalea@cardiff.ac.uk.

PMID: 24990574
DOI: 10.1016/j.ddtec.2011.11.008

Abstract

Computer-aided drug design techniques have become an integral part of the drug discovery process. In particular, de novo methodologies can be useful to identify putative ligands for a specific target relying only on the structural information of the target itself. Here we discuss the basic de novo approaches available and their application in antiviral drug design.: