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

[ Vol. 14 , Issue. 6 ]

Author(s):

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

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

Affiliation:

Accelrys, 334 Cambridge Science Park, Cambridge CB4 0WN, UK.



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