Receptor-based virtual screening protocol for drug discovery

• Type: Another Publication in an International Scientific Journal
• Date: 2015

Authors

Nuno M F S A Cerqueira (Author) Other; Diana Gesto (Author) Other; Eduardo F Oliveira (Author) Other; Diogo Santos Martins (Author) Other; Natercia F Bras (Author) Other; Sergio F Sousa (Author) Other; Pedro A Fernandes (Author) FCUP; Maria J Ramos (Author) FCUP

Journal

Title: Archives of Biochemistry and Biophysics

Vol. 582

Pages: 56-67

ISSN: 0003-9861

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 73 Citations

Scopus - 75 Citations

Scientific classification

FOS: Natural sciences > Biological sciences

Other information

Authenticus ID: P-00G-KSG

DOI: 10.1016/j.abb.2015.05.011

Abstract (EN): Computational aided drug design (CADD) is presently a key component in the process of drug discovery and development as it offers great promise to drastically reduce cost and time requirements. In the pharmaceutical arena, virtual screening is normally regarded as the top CADD tool to screen large libraries of chemical structures and reduce them to a key set of likely drug candidates regarding a specific protein target. This chapter provides a comprehensive overview of the receptor-based virtual screening process and of its importance in the present drug discovery and development paradigm. Following a focused contextualization on the subject, the main stages of a virtual screening campaign, including its strengths and limitations, are the subject of particular attention in this review. In all of these stages special consideration will be given to practical issues that are normally the Achilles heel of the virtual screening process. (C) 2015 Published by Elsevier Inc.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 12