Generic placeholder image

Current Topics in Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Virtual Screening Strategies in Medicinal Chemistry: The State of the Art and Current Challenges

Author(s): Rodolpho C. Braga, Vinicius M. Alves, Arthur C. Silva, Marilia N. Nascimento, Flavia C. Silva, Luciano M. Liao and Carolina H. Andrade

Volume 14, Issue 16, 2014

Page: [1899 - 1912] Pages: 14

DOI: 10.2174/1568026614666140929120749

Price: $65

Abstract

Virtual screening (VS) techniques are well-established tools in the modern drug discovery process, mainly used for hit finding in drug discovery. The availability of knowledge of structural information, which includes an increasing number of 3D protein structures and the readiness of free databases of commercially available smallmolecules, provides a broad platform for VS. This review summarizes the current developments in VS regarding chemical databases and highlights the achievements as well as the challenges with an emphasis on a recent example of the successful application for the identification of new hits for sterol 14α-demethylase (CYP51) of Trypanosoma cruzi.

Keywords: Drug design, lead discovery, ligand-based, machine learning, pharmacophore model, performance evaluation, structure-based, virtual screening.

Graphical Abstract


Rights & Permissions Print Cite
© 2024 Bentham Science Publishers | Privacy Policy