Pharmacophore Modeling Methods in Focused Library Selection – Applications in the Context of a New Classification Scheme
Tien T.T. Luu, Noj Malcolm, Katalin Nadassy · Combinatorial Chemistry & High Throughput Screening · 2011
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