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Moro S, Bacilieri M, Deflorian F. Combining ligand-based and structure-based drug design in the virtual screening arena. Expert Opin Drug Discov. 2007;2(1):37-49doi: 10.1517/17460441.2.1.37.
Moro, S., Bacilieri, M., & Deflorian, F. (2007). Combining ligand-based and structure-based drug design in the virtual screening arena. Expert opinion on drug discovery, 2(1), 37-49. https://doi.org/10.1517/17460441.2.1.37
Moro, Stefano, et al. "Combining ligand-based and structure-based drug design in the virtual screening arena." Expert opinion on drug discovery vol. 2,1 (2007): 37-49. doi: https://doi.org/10.1517/17460441.2.1.37
Moro S, Bacilieri M, Deflorian F. Combining ligand-based and structure-based drug design in the virtual screening arena. Expert Opin Drug Discov. 2007 Jan;2(1):37-49. doi: 10.1517/17460441.2.1.37. PMID: 23496036.
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Expert Opin Drug Discov. 2007 Jan;2(1):37-49. doi: 10.1517/17460441.2.1.37.

Combining ligand-based and structure-based drug design in the virtual screening arena.

Expert opinion on drug discovery

Stefano Moro, Magdalena Bacilieri, Francesca Deflorian

Affiliations

  1. University of Padova, Molecular Modelling Section, Department of Pharmaceutical Sciences, Via Marzolo, 5 - 35100 Padova, Italy. [email protected].

PMID: 23496036 DOI: 10.1517/17460441.2.1.37

Abstract

The aim of virtual high-throughput screening is the identification of biologically relevant molecules among either tangible or virtual (large) collections of compounds. Likewise, high-throughput screening (HTS) and high-throughput virtual screening (HTVS) methods are becoming very important within the drug discovery process. HTVS methods can be categorised as either 'ligand-based' or 'structure-based' depending on if a direct knowledge of the three-dimensional target structure is required. A summary of the most promising computational approaches is reviewed. Advantages and shortcomings of the methodology are also discussed.

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