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
Combinatorial Chemistry & High Throughput Screening
Title: Pharmacophore Modeling Methods in Focused Library Selection – Applications in the Context of a New Classification Scheme
Volume: 14 Issue: 6
Author(s): Tien T.T. Luu, Noj Malcolm and Katalin Nadassy
Affiliation:
Keywords: Pharmacophore, focused library, feature selection, feature comparison, feature abstraction, alignment, lead identification, physico-chemical interactions, Structural Interaction Fingerprints
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.
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Cite this article as:
T.T. Luu Tien, Malcolm Noj and Nadassy Katalin, Pharmacophore Modeling Methods in Focused Library Selection – Applications in the Context of a New Classification Scheme, Combinatorial Chemistry & High Throughput Screening 2011; 14 (6) . https://dx.doi.org/10.2174/138620711795767820
DOI https://dx.doi.org/10.2174/138620711795767820 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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