Assessing the Performance of 3D Pharmacophore Models in Virtual Screening: How Good are They?

Author(s): Rodolpho C. Braga, Carolina H. Andrade.

Journal Name:Current Topics in Medicinal Chemistry

Volume 13 , Issue 9 , 2013

Abstract:

Pharmacophore approaches have evolved to be one of the most successful tools in drug discovery, especially since the past two decades. 3D pharmacophore methods are now commonly used as part of more complex workflows in drug discovery campaigns, and have been successfully and extensively applied in virtual screening (VS) approaches. This review provides a perspective of how to assess the performance of 3D pharmacophore models to be used in VS. Since 3D VS protocols are in general assessed by their ability to discriminate between active and inactive compounds, we summarize the impact of the composition and preparation of modeling and external sets on the outcome of evaluations. Moreover, we highlight the significance of both classic enrichment parameters and advanced descriptors for the performance of 3D pharmacophore-based virtual screening methods.

Keywords: Drug design, Enrichment descriptors, Pharmacophore model, Performance evaluation, Virtual screening, InhA.

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Article Details

VOLUME: 13
ISSUE: 9
Year: 2013
Page: [1127 - 1138]
Pages: 12
DOI: 10.2174/1568026611313090010
Price: $58

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