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, Carolina H. Andrade.

Journal Name:Current Topics in Medicinal Chemistry

Volume 14 , Issue 16 , 2014

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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.

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Article Details

VOLUME: 14
ISSUE: 16
Year: 2014
Page: [1899 - 1912]
Pages: 14
DOI: 10.2174/1568026614666140929120749
Price: $58

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