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

[ Vol. 14 , Issue. 6 ]


Tien T.T. Luu, Noj Malcolm and Katalin Nadassy   Pages 488 - 499 ( 12 )


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.


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


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