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

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.

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