Pharmacophore Modeling Methods in Focused Library Selection – Applications in the Context of a New Classification Scheme

Author(s): Tien T.T. Luu , Noj Malcolm , Katalin Nadassy .

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 14 , Issue 6 , 2011

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Abstract:

A pharmacophore is a model which represents the key physico-chemical interactions that mediate biological activity. There is a long history of using pharmacophore modeling methods to select subsets of compounds, focused towards a specific target of interest. This paper will review existing computational methods for deriving and comparing pharmacophore models. We outline a new classification of pharmacophore methods based on the abstraction of the underlying chemical interactions which embody a pharmacophore, and the methods available to quantitatively compare them. Within the context of this classification, example studies, using specific pharmacophore modeling methods for focused library selection, will be discussed.

Keywords: Pharmacophore, focused library, feature selection, feature comparison, feature abstraction, alignment, lead identification, physico-chemical interactions, Structural Interaction Fingerprints

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Article Details

VOLUME: 14
ISSUE: 6
Year: 2011
Page: [488 - 499]
Pages: 12
DOI: 10.2174/138620711795767820
Price: $58

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